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PUBCHEM-ZINC01259337

 MMsINC code: MMs02792330
Type: Neutral
Formula: C13H8FN
SMILES:   Fc1ccc(cc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C13H8FN/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1543 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: 7.3898e-07  Sterimol/B1: 2.09972  Sterimol/B2: 2.10034  Sterimol/B3: 2.48125
  Sterimol/B4: 6.36965  Sterimol/L: 12.788 
 
 Surface and Volume Properties
  Accessible surface: 398.402  Positive charged surface: 165.254  Negative charged surface: 222.077  Volume: 193
  Hydrophobic surface: 320.299  Hydrophilic surface: 78.103
 
 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.