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APOLLO-ZINC04290230

 MMsINC code: MMs00058752
Type: Neutral
Formula: C8H4F3N
SMILES:   Fc1c(CC#N)c(F)ccc1F
InChI:   InChI=1/C8H4F3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3709 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: 0.108518  Sterimol/B1: 2.57754  Sterimol/B2: 2.61877  Sterimol/B3: 3.72198
  Sterimol/B4: 5.1096  Sterimol/L: 9.94655 
 
 Surface and Volume Properties
  Accessible surface: 319.235  Positive charged surface: 139.795  Negative charged surface: 179.44  Volume: 136.625
  Hydrophobic surface: 243.777  Hydrophilic surface: 75.458
 
 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.