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CHEMSTAR-ZINC00046334

 MMsINC code: MMs01072452
Type: Neutral
Formula: C14H10N2O
SMILES:   Oc1ccccc1\C=N\c1cc(ccc1)C#N
InChI:   InChI=1/C14H10N2O/c15-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-14(12)17/h1-8,10,17H/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.247 g/mol  logS: -3.2986  SlogP: 3.01448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385464  Sterimol/B1: 2.62689  Sterimol/B2: 3.02204  Sterimol/B3: 3.53157
  Sterimol/B4: 5.24199  Sterimol/L: 14.7869 
 
 Surface and Volume Properties
  Accessible surface: 458.254  Positive charged surface: 254.523  Negative charged surface: 203.731  Volume: 220
  Hydrophobic surface: 327.374  Hydrophilic surface: 130.88
 
 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.