Mrv0541 05031423042D          

 19 21  0  0  0  0            999 V2000
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03016

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC2=C(C=C1)N=C(N2)C1=C(O)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)

> <INCHI_KEY>
FQCDQFDJHSXQKY-UHFFFAOYSA-N

> <FORMULA>
C13H11N5O

> <MOLECULAR_WEIGHT>
253.2593

> <EXACT_MASS>
253.096359999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9654019551445642

> <JCHEM_AVERAGE_POLARIZABILITY>
26.5956985349939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxypyridin-2-yl)-1H-1,3-benzodiazole-6-carboximidamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.024870915043197

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.772256137890615

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.473230269760379

> <JCHEM_PKA_STRONGEST_BASIC>
11.385527755781201

> <JCHEM_POLAR_SURFACE_AREA>
111.67

> <JCHEM_REFRACTIVITY>
91.1946

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03016

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00317

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_1801

$$$$