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ACROSORGANICS-ZINC00164526

 MMsINC code: MMs00006183
Type: Neutral
Formula: C6H4F3N
SMILES:   Fc1c(F)c(F)ccc1N
InChI:   InChI=1/C6H4F3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.099 g/mol  logS: -1.9907  SlogP: 1.6861  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.03632e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09892  Sterimol/B3: 2.441
  Sterimol/B4: 5.07965  Sterimol/L: 8.96204 
 
 Surface and Volume Properties
  Accessible surface: 281.296  Positive charged surface: 134.237  Negative charged surface: 147.059  Volume: 112.25
  Hydrophobic surface: 220.857  Hydrophilic surface: 60.439
 
 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.