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ASINEX-ZINC00046397

 MMsINC code: MMs00064075
Type: Neutral
Formula: C14H10N2O
SMILES:   Oc1ccccc1\C=N\c1ccccc1C#N
InChI:   InChI=1/C14H10N2O/c15-9-11-5-1-3-7-13(11)16-10-12-6-2-4-8-14(12)17/h1-8,10,17H/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.718 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: 0.051417  Sterimol/B1: 2.74017  Sterimol/B2: 2.76858  Sterimol/B3: 3.63089
  Sterimol/B4: 6.25037  Sterimol/L: 14.1764 
 
 Surface and Volume Properties
  Accessible surface: 449.958  Positive charged surface: 253.955  Negative charged surface: 196.003  Volume: 222
  Hydrophobic surface: 334.019  Hydrophilic surface: 115.939
 
 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.