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PUBCHEM-ZINC00041748

 MMsINC code: MMs02628985
Type: Neutral
Formula: C15H12N2O
SMILES:   Oc1ccccc1\C=N\c1cc(C#N)c(cc1)C
InChI:   InChI=1/C15H12N2O/c1-11-6-7-14(8-13(11)9-16)17-10-12-4-2-3-5-15(12)18/h2-8,10,18H,1H3/b17-10+

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Potential Energy
Epot(MMFF94)=64.2404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.274 g/mol  logS: -3.77252  SlogP: 3.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255003  Sterimol/B1: 2.65487  Sterimol/B2: 3.07361  Sterimol/B3: 3.18417
  Sterimol/B4: 5.29169  Sterimol/L: 15.1559 
 
 Surface and Volume Properties
  Accessible surface: 480.44  Positive charged surface: 267.818  Negative charged surface: 212.622  Volume: 238.875
  Hydrophobic surface: 361.144  Hydrophilic surface: 119.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.