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ALFAAESAR-ZINC00162833

 MMsINC code: MMs00020487
Type: Neutral
Formula: C8H5F3N2
SMILES:   FC(F)(F)c1cc(N)ccc1C#N
InChI:   InChI=1/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2892 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: 0.0324786  Sterimol/B1: 2.6367  Sterimol/B2: 2.63942  Sterimol/B3: 3.0904
  Sterimol/B4: 5.43959  Sterimol/L: 10.2321 
 
 Surface and Volume Properties
  Accessible surface: 334.949  Positive charged surface: 134.984  Negative charged surface: 199.965  Volume: 148.25
  Hydrophobic surface: 114.615  Hydrophilic surface: 220.334
 
 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.