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APOLLO-ZINC02560166

 MMsINC code: MMs00053792
Type: Neutral
Formula: C9H4F5N
SMILES:   Fc1c(F)c(ccc1CC#N)C(F)(F)F
InChI:   InChI=1/C9H4F5N/c10-7-5(3-4-15)1-2-6(8(7)11)9(12,13)14/h1-2H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.128 g/mol  logS: -3.44379  SlogP: 3.36115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860069  Sterimol/B1: 2.43387  Sterimol/B2: 2.47659  Sterimol/B3: 3.98331
  Sterimol/B4: 5.11086  Sterimol/L: 10.8719 
 
 Surface and Volume Properties
  Accessible surface: 356.082  Positive charged surface: 120.9  Negative charged surface: 235.182  Volume: 159.5
  Hydrophobic surface: 181.07  Hydrophilic surface: 175.012
 
 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.