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ACROSORGANICS-ZINC00409371

 MMsINC code: MMs00007985
Type: Neutral
Formula: C6H4F3N
SMILES:   Fc1cc(F)c(F)cc1N
InChI:   InChI=1/C6H4F3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2624 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: 3.52574e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09876  Sterimol/B3: 2.52754
  Sterimol/B4: 5.02135  Sterimol/L: 8.9502 
 
 Surface and Volume Properties
  Accessible surface: 278.78  Positive charged surface: 130.561  Negative charged surface: 148.219  Volume: 113
  Hydrophobic surface: 220.699  Hydrophilic surface: 58.081
 
 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.