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CHEMBRIDGE-ZINC00288348

 MMsINC code: MMs00601684
Type: Neutral
Formula: C14H10N2O2
SMILES:   Oc1cc(O)ccc1\C=N\c1ccc(cc1)C#N
InChI:   InChI=1/C14H10N2O2/c15-8-10-1-4-12(5-2-10)16-9-11-3-6-13(17)7-14(11)18/h1-7,9,17-18H/b16-9+

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Potential Energy
Epot(MMFF94)=64.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -2.93665  SlogP: 2.72008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220105  Sterimol/B1: 2.19162  Sterimol/B2: 2.73564  Sterimol/B3: 3.15976
  Sterimol/B4: 4.85275  Sterimol/L: 16.7039 
 
 Surface and Volume Properties
  Accessible surface: 464.973  Positive charged surface: 262.969  Negative charged surface: 202.004  Volume: 227.375
  Hydrophobic surface: 285.615  Hydrophilic surface: 179.358
 
 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.