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NCID-ZINC01257104

 MMsINC code: MMs02218462
Type: Neutral
Formula: C14H9NO
SMILES:   O=Cc1ccccc1-c1ccccc1C#N
InChI:   InChI=1/C14H9NO/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.232 g/mol  logS: -4.1683  SlogP: 3.03778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14603  Sterimol/B1: 3.36871  Sterimol/B2: 3.42647  Sterimol/B3: 3.96453
  Sterimol/B4: 4.93748  Sterimol/L: 12.1644 
 
 Surface and Volume Properties
  Accessible surface: 407.782  Positive charged surface: 201.396  Negative charged surface: 205.001  Volume: 207.75
  Hydrophobic surface: 300.338  Hydrophilic surface: 107.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.