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ALFAAESAR-ZINC02382107

 MMsINC code: MMs00022953
Type: Neutral
Formula: C8H3F4N
SMILES:   Fc1c(F)c(cc(F)c1F)CC#N
InChI:   InChI=1/C8H3F4N/c9-5-3-4(1-2-13)6(10)8(12)7(5)11/h3H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.111 g/mol  logS: -2.9772  SlogP: 2.30905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102139  Sterimol/B1: 2.54754  Sterimol/B2: 2.56304  Sterimol/B3: 3.86017
  Sterimol/B4: 5.17607  Sterimol/L: 10.2271 
 
 Surface and Volume Properties
  Accessible surface: 327.108  Positive charged surface: 131.352  Negative charged surface: 195.756  Volume: 141.25
  Hydrophobic surface: 251.1  Hydrophilic surface: 76.008
 
 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.