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ALFAAESAR-ZINC02144583

 MMsINC code: MMs00022565
Type: Neutral
Formula: C6H4F3N
SMILES:   FC(F)(F)c1cccnc1
InChI:   InChI=1/C6H4F3N/c7-6(8,9)5-2-1-3-10-4-5/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.099 g/mol  logS: -1.18329  SlogP: 2.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535364  Sterimol/B1: 2.15446  Sterimol/B2: 2.73312  Sterimol/B3: 2.81655
  Sterimol/B4: 4.46229  Sterimol/L: 8.83654 
 
 Surface and Volume Properties
  Accessible surface: 283.271  Positive charged surface: 129.412  Negative charged surface: 153.859  Volume: 114.625
  Hydrophobic surface: 164.093  Hydrophilic surface: 119.178
 
 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.