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APOLLO-ZINC04290231

 MMsINC code: MMs00058753
Type: Neutral
Formula: C8H4F3N
SMILES:   Fc1cc(F)c(F)cc1CC#N
InChI:   InChI=1/C8H4F3N/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2478 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: 0.102858  Sterimol/B1: 2.50273  Sterimol/B2: 2.56045  Sterimol/B3: 3.8606
  Sterimol/B4: 4.99799  Sterimol/L: 10.2276 
 
 Surface and Volume Properties
  Accessible surface: 321.822  Positive charged surface: 139.096  Negative charged surface: 182.726  Volume: 137.25
  Hydrophobic surface: 245.813  Hydrophilic surface: 76.009
 
 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.