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ACROSORGANICS-ZINC00156225

 MMsINC code: MMs00005383
Type: Neutral
Formula: C8H3F4N
SMILES:   Fc1cc(C(F)(F)F)c(cc1)C#N
InChI:   InChI=1/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.111 g/mol  logS: -3.08734  SlogP: 3.02768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458631  Sterimol/B1: 2.63668  Sterimol/B2: 2.63946  Sterimol/B3: 4.20915
  Sterimol/B4: 4.30829  Sterimol/L: 8.74079 
 
 Surface and Volume Properties
  Accessible surface: 321.171  Positive charged surface: 95.61  Negative charged surface: 225.561  Volume: 141
  Hydrophobic surface: 162.255  Hydrophilic surface: 158.916
 
 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.