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APOLLO-ZINC02510727

 MMsINC code: MMs00052426
Type: Neutral
Formula: C8H6FN
SMILES:   Fc1ccc(cc1C)C#N
InChI:   InChI=1/C8H6FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.141 g/mol  logS: -2.19126  SlogP: 2.0058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252081  Sterimol/B1: 2.1022  Sterimol/B2: 2.51209  Sterimol/B3: 3.24075
  Sterimol/B4: 5.03951  Sterimol/L: 9.92025 
 
 Surface and Volume Properties
  Accessible surface: 311.971  Positive charged surface: 155.816  Negative charged surface: 156.155  Volume: 132.25
  Hydrophobic surface: 234.027  Hydrophilic surface: 77.944
 
 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.