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CHEMBRIDGE-ZINC05015462

 MMsINC code: MMs00826954
Type: Neutral
Formula: C16H13N3O2
SMILES:   O1C(=N\C(=C\Nc2ccccc2N)\C1=O)c1ccccc1
InChI:   InChI=1/C16H13N3O2/c17-12-8-4-5-9-13(12)18-10-14-16(20)21-15(19-14)11-6-2-1-3-7-11/h1-10,18H,17H2/b14-10-

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Potential Energy
Epot(MMFF94)=101.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -4.36754  SlogP: 2.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.32293e-07  Sterimol/B1: 2.09867  Sterimol/B2: 2.10343  Sterimol/B3: 3.36554
  Sterimol/B4: 6.82055  Sterimol/L: 16.8646 
 
 Surface and Volume Properties
  Accessible surface: 521.097  Positive charged surface: 279.27  Negative charged surface: 241.828  Volume: 265.125
  Hydrophobic surface: 380.917  Hydrophilic surface: 140.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.