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CHEMBRIDGE-ZINC00288563

 MMsINC code: MMs00601715
Type: Neutral
Formula: C15H11N3O2
SMILES:   Oc1ccc(cc1)C(=O)N\N=C\c1ccc(cc1)C#N
InChI:   InChI=1/C15H11N3O2/c16-9-11-1-3-12(4-2-11)10-17-18-15(20)13-5-7-14(19)8-6-13/h1-8,10,19H,(H,18,20)/b17-10+

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Potential Energy
Epot(MMFF94)=83.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -3.52713  SlogP: 2.02778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0010668  Sterimol/B1: 2.13319  Sterimol/B2: 2.18427  Sterimol/B3: 2.52336
  Sterimol/B4: 5.39041  Sterimol/L: 18.9619 
 
 Surface and Volume Properties
  Accessible surface: 511.428  Positive charged surface: 271.797  Negative charged surface: 239.63  Volume: 252.625
  Hydrophobic surface: 308.435  Hydrophilic surface: 202.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.