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ACROSORGANICS-ZINC00389594

 MMsINC code: MMs00007178
Type: Neutral
Formula: C7HF4N
SMILES:   Fc1c(F)c(cc(F)c1F)C#N
InChI:   InChI=1/C7HF4N/c8-4-1-3(2-12)5(9)7(11)6(4)10/h1H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.084 g/mol  logS: -2.91573  SlogP: 2.11468  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.64535e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0988  Sterimol/B3: 2.58826
  Sterimol/B4: 5.14353  Sterimol/L: 10.13 
 
 Surface and Volume Properties
  Accessible surface: 299.245  Positive charged surface: 100.701  Negative charged surface: 198.544  Volume: 123.5
  Hydrophobic surface: 222.469  Hydrophilic surface: 76.776
 
 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.