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ACROSORGANICS-ZINC00389514

 MMsINC code: MMs00007150
Type: Neutral
Formula: C7H2F3N
SMILES:   Fc1cc(F)c(F)cc1C#N
InChI:   InChI=1/C7H2F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.094 g/mol  logS: -2.62075  SlogP: 1.97558  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.0384e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 2.50258
  Sterimol/B4: 5.02772  Sterimol/L: 10.1142 
 
 Surface and Volume Properties
  Accessible surface: 294.087  Positive charged surface: 108.659  Negative charged surface: 185.429  Volume: 120.5
  Hydrophobic surface: 217.311  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.