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ALFAAESAR-ZINC02575065

 MMsINC code: MMs00024061
Type: Neutral
Formula: C7H2F3N
SMILES:   Fc1c(cc(F)cc1F)C#N
InChI:   InChI=1/C7H2F3N/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.094 g/mol  logS: -2.62075  SlogP: 1.97558  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.80581e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09869  Sterimol/B3: 2.57989
  Sterimol/B4: 5.14636  Sterimol/L: 9.84689 
 
 Surface and Volume Properties
  Accessible surface: 294.735  Positive charged surface: 106.44  Negative charged surface: 188.295  Volume: 121.5
  Hydrophobic surface: 218.939  Hydrophilic surface: 75.796
 
 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.