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ALFAAESAR-ZINC04290232

 MMsINC code: MMs00024718
Type: Neutral
Formula: C8H4F3N
SMILES:   Fc1cc(F)cc(F)c1CC#N
InChI:   InChI=1/C8H4F3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.85914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.121 g/mol  logS: -2.68222  SlogP: 2.16995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106729  Sterimol/B1: 2.55974  Sterimol/B2: 2.66602  Sterimol/B3: 3.73934
  Sterimol/B4: 5.06335  Sterimol/L: 10.224 
 
 Surface and Volume Properties
  Accessible surface: 321.047  Positive charged surface: 136.91  Negative charged surface: 184.136  Volume: 137.625
  Hydrophobic surface: 245.589  Hydrophilic surface: 75.458
 
 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.