Mrv0541 02231215432D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01788

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=N)C(=C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3

> <INCHI_KEY>
InChIKey=AXFPKNUSOMMYRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.332678136357874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
121.063997239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-methylidene-4,5-dihydropyrimidin-4-imine

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.5714856509999999

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
121.1399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.406838298359159

> <JCHEM_POLAR_SURFACE_AREA>
48.57

> <JCHEM_REFRACTIVITY>
45.5146

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-methylidenepyrimidin-4-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Imino-5-Methidyl-2-Methylpyrimidine

$$$$