Mrv1909 12241914002D          

 11 12  0  0  0  0            999 V2000
    2.0416   -1.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -0.9820    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
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03729

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)

> <INCHI_KEY>
FNSYWIPPPFVBAV-UHFFFAOYSA-N

> <FORMULA>
C7H7N3O

> <MOLECULAR_WEIGHT>
149.15

> <EXACT_MASS>
149.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9502598111839571

> <JCHEM_AVERAGE_POLARIZABILITY>
14.91378785059604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-1H-1,3-benzodiazol-6-ol

> <JCHEM_LOGP>
0.5389462262011142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.544469713757818

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.459807342740437

> <JCHEM_PKA_STRONGEST_BASIC>
8.32141418714687

> <JCHEM_POLAR_SURFACE_AREA>
74.93

> <JCHEM_REFRACTIVITY>
41.123099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03729

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-1H-benzimidazol-5-ol

> <SYNONYMS>
5-Hydroxy-2-aminobenzimidazole

$$$$