Mrv1909 08061917322D          

  9  9  0  0  0  0            999 V2000
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02708

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(N)C=CC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N4/c6-3-1-2-4(7)9-5(3)8/h1-2H,6H2,(H4,7,8,9)

> <INCHI_KEY>
IRNVCLJBFOZEPK-UHFFFAOYSA-N

> <FORMULA>
C5H8N4

> <MOLECULAR_WEIGHT>
124.147

> <EXACT_MASS>
124.074896274

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.409601375465659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-imino-1,6-dihydropyridine-2,3-diamine

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.7841836593592866

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.35685166190113

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28455547659267

> <JCHEM_PKA_STRONGEST_BASIC>
14.162492744609082

> <JCHEM_POLAR_SURFACE_AREA>
87.92

> <JCHEM_REFRACTIVITY>
57.003099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-imino-5-(2-phenyldiazen-1-yl)-1H-pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02708

> <NAME>
2,3,6 Triaminopyridine

$$$$