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PUBCHEM-ZINC01259903

 MMsINC code: MMs02792492
Type: Neutral
Formula: C13H8FN
SMILES:   Fc1cc(ccc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C13H8FN/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.212 g/mol  logS: -4.45717  SlogP: 3.36438  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.95676e-07  Sterimol/B1: 2.09965  Sterimol/B2: 2.10027  Sterimol/B3: 2.47845
  Sterimol/B4: 6.38202  Sterimol/L: 12.4934 
 
 Surface and Volume Properties
  Accessible surface: 396.889  Positive charged surface: 164.839  Negative charged surface: 220.978  Volume: 194.375
  Hydrophobic surface: 318.785  Hydrophilic surface: 78.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.