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ACROSORGANICS-ZINC00406998

 MMsINC code: MMs00007854
Type: Neutral
Formula: C8H6FN
SMILES:   Fc1ccccc1CC#N
InChI:   InChI=1/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.141 g/mol  logS: -2.09226  SlogP: 1.89175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108832  Sterimol/B1: 2.48733  Sterimol/B2: 2.68336  Sterimol/B3: 3.68768
  Sterimol/B4: 4.98746  Sterimol/L: 9.95004 
 
 Surface and Volume Properties
  Accessible surface: 312.961  Positive charged surface: 158.417  Negative charged surface: 154.544  Volume: 130
  Hydrophobic surface: 236.941  Hydrophilic surface: 76.02
 
 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.