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APOLLO-ZINC04290229

 MMsINC code: MMs00058751
Type: Neutral
Formula: C8H4F3N
SMILES:   Fc1c(F)c(F)ccc1CC#N
InChI:   InChI=1/C8H4F3N/c9-6-2-1-5(3-4-12)7(10)8(6)11/h1-2H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0357 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: 0.103129  Sterimol/B1: 2.43876  Sterimol/B2: 2.57941  Sterimol/B3: 3.84493
  Sterimol/B4: 5.13353  Sterimol/L: 10.223 
 
 Surface and Volume Properties
  Accessible surface: 319.374  Positive charged surface: 139.468  Negative charged surface: 179.906  Volume: 138.875
  Hydrophobic surface: 244.711  Hydrophilic surface: 74.663
 
 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.