Mrv0541 05041208382D          

 11 12  0  0  0  0            999 V2000
   -0.4152    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -1.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -0.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01667

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(NN=N2)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)

> <INCHI_KEY>
InChIKey=LPXQRXLUHJKZIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.61583224373626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
152.04465878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4N6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-0.15647135666666656

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
152.1142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.358503194860088

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.889504056191479

> <JCHEM_PKA_STRONGEST_BASIC>
0.049782913010842145

> <JCHEM_POLAR_SURFACE_AREA>
113.6

> <JCHEM_REFRACTIVITY>
39.236

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01667

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-azaguanine

$$$$