MTW
  Mrv0541 02241213562D          

 28 31  0  0  0  0            999 V2000
    3.8956   -1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -1.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -2.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -1.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    0.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    1.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -0.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -0.8468    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.6538    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0596   -0.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
> <DATABASE_ID>
DB08218

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC=CC(=C1)\N=C1/N=CCC(=N1)C1=CC=CC(CN2C=NC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19+

> <INCHI_KEY>
InChIKey=PLQVWKCQWFFUFJ-FCDQGJHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.15055976730959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
373.128722759

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-(3-nitrophenyl)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,5-dihydropyrimidin-2-imine

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.7597376060000007

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
373.3681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.51325886004711

> <JCHEM_PKA_STRONGEST_BASIC>
2.2534701632344727

> <JCHEM_POLAR_SURFACE_AREA>
113.60999999999999

> <JCHEM_REFRACTIVITY>
118.09670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-5H-pyrimidin-2-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM

$$$$