Mrv1909 02102000252D          

 16 17  0  0  0  0            999 V2000
    2.0818    1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -1.1308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.4163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -1.5113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    1.0038    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
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 13  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07731

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(\N=N\C2=CC=C(O)C=C2)C(N)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+

> <INCHI_KEY>
AYZRKFOEZQBUEA-OUKQBFOZSA-N

> <FORMULA>
C9H10N6O

> <MOLECULAR_WEIGHT>
218.2153

> <EXACT_MASS>
218.091608972

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5203333898762263

> <JCHEM_AVERAGE_POLARIZABILITY>
21.651820667615553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.4056547903333332

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.782809898626551

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.899199577093235

> <JCHEM_PKA_STRONGEST_BASIC>
4.587782847324009

> <JCHEM_POLAR_SURFACE_AREA>
125.66999999999999

> <JCHEM_REFRACTIVITY>
65.01289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CAN-508

$$$$