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ALFAAESAR-ZINC02564945

 MMsINC code: MMs00023821
Type: Neutral
Formula: C8H5F3N2
SMILES:   FC(F)(F)c1cc(ccc1N)C#N
InChI:   InChI=1/C8H5F3N2/c9-8(10,11)6-3-5(4-12)1-2-7(6)13/h1-3H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.136 g/mol  logS: -2.51324  SlogP: 2.47078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343226  Sterimol/B1: 2.63771  Sterimol/B2: 2.63941  Sterimol/B3: 3.04745
  Sterimol/B4: 5.51091  Sterimol/L: 10.2811 
 
 Surface and Volume Properties
  Accessible surface: 335.106  Positive charged surface: 131.784  Negative charged surface: 203.323  Volume: 147.875
  Hydrophobic surface: 114.109  Hydrophilic surface: 220.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.