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ALFAAESAR-ZINC05224748

 MMsINC code: MMs00025357
Type: Neutral
Formula: C7H7F3N2
SMILES:   FC(F)(F)NNc1ccccc1
InChI:   InChI=1/C7H7F3N2/c8-7(9,10)12-11-6-4-2-1-3-5-6/h1-5,11-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.141 g/mol  logS: -1.83601  SlogP: 2.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259123  Sterimol/B1: 2.59261  Sterimol/B2: 2.68206  Sterimol/B3: 3.54956
  Sterimol/B4: 4.07747  Sterimol/L: 11.2929 
 
 Surface and Volume Properties
  Accessible surface: 340.627  Positive charged surface: 133.513  Negative charged surface: 207.115  Volume: 143
  Hydrophobic surface: 195.566  Hydrophilic surface: 145.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.