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ACROSORGANICS-ZINC00156995

 MMsINC code: MMs00005525
Type: Neutral
Formula: C7H3F2N
SMILES:   Fc1cc(ccc1F)C#N
InChI:   InChI=1/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.104 g/mol  logS: -2.32577  SlogP: 1.83648  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.95694e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 2.48843
  Sterimol/B4: 4.98963  Sterimol/L: 10.127 
 
 Surface and Volume Properties
  Accessible surface: 288.786  Positive charged surface: 117.227  Negative charged surface: 171.559  Volume: 118
  Hydrophobic surface: 210.965  Hydrophilic surface: 77.821
 
 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.