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APOLLO-ZINC02560182

 MMsINC code: MMs00053799
Type: Tautomer
Formula: C8H7F4N
SMILES:   Fc1cc(CN)c(cc1)C(F)(F)F
InChI:   InChI=1/C8H7F4N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H,4,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.143 g/mol  logS: -2.40133  SlogP: 2.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117665  Sterimol/B1: 2.67384  Sterimol/B2: 2.98878  Sterimol/B3: 4.05886
  Sterimol/B4: 4.62532  Sterimol/L: 9.67858 
 
 Surface and Volume Properties
  Accessible surface: 330.82  Positive charged surface: 153.342  Negative charged surface: 177.478  Volume: 150.5
  Hydrophobic surface: 179.653  Hydrophilic surface: 151.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00053798
APOLLO-ZINC02560182