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APOLLO-ZINC02382347

 MMsINC code: MMs00051813
Type: Neutral
Formula: C7H5F4N
SMILES:   Fc1cc(ccc1N)C(F)(F)F
InChI:   InChI=1/C7H5F4N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.116 g/mol  logS: -2.45729  SlogP: 2.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315477  Sterimol/B1: 2.15671  Sterimol/B2: 2.44873  Sterimol/B3: 2.81393
  Sterimol/B4: 5.0429  Sterimol/L: 9.59361 
 
 Surface and Volume Properties
  Accessible surface: 315.795  Positive charged surface: 122.112  Negative charged surface: 193.684  Volume: 132.625
  Hydrophobic surface: 151.64  Hydrophilic surface: 164.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.