Mrv1909 12021903362D          

  7  6  0  0  0  0            999 V2000
    0.0000   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13100

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)

> <INCHI_KEY>
XNCOSPRUTUOJCJ-UHFFFAOYSA-N

> <FORMULA>
C2H7N5

> <MOLECULAR_WEIGHT>
101.113

> <EXACT_MASS>
101.070145245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.395205531970385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamimidamidomethanimidamide

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-1.4580147296666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.201313477099667

> <JCHEM_PKA_STRONGEST_BASIC>
12.060498732728346

> <JCHEM_POLAR_SURFACE_AREA>
111.77

> <JCHEM_REFRACTIVITY>
46.5734

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13100

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Biguanide

$$$$