Mrv1909 09122220592D          

 29 31  0  0  0  0            999 V2000
   -5.7158   -0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -3.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -4.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -4.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -3.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
  8 29  1  0  0  0  0
M  ISO  3   1   2   3   2   4   2
M  END
> <DATABASE_ID>
DBMET03547

> <DATABASE_NAME>
drugbank

> <SMILES>
[2H]C([2H])([2H])NC(=O)C1=C(NC2=CC=CC(C3=NN(C)C=N3)=C2OC)C=C(N)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N8O2/c1-18-16(25)13-11(7-12(17)21-22-13)20-10-6-4-5-9(14(10)26-3)15-19-8-24(2)23-15/h4-8H,1-3H3,(H,18,25)(H3,17,20,21)/i1D3

> <INCHI_KEY>
AZQJPSPDGNBGRU-FIBGUPNXSA-N

> <FORMULA>
C16H18N8O2

> <MOLECULAR_WEIGHT>
357.392

> <EXACT_MASS>
357.174102089

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.20979662547638178

> <JCHEM_AVERAGE_POLARIZABILITY>
36.616790211497666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
1.2786210869999994

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.829992890596781

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.391148851799358

> <JCHEM_PKA_STRONGEST_BASIC>
5.424084875769726

> <JCHEM_POLAR_SURFACE_AREA>
132.87

> <JCHEM_REFRACTIVITY>
120.81939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03547

> <NAME>
BMT-158170

$$$$