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ALFAAESAR-ZINC00155264

 MMsINC code: MMs00019993
Type: Neutral
Formula: C7H2F3N
SMILES:   Fc1c(C#N)c(F)ccc1F
InChI:   InChI=1/C7H2F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7097 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: 3.08704e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09897  Sterimol/B3: 2.57421
  Sterimol/B4: 5.17728  Sterimol/L: 9.8446 
 
 Surface and Volume Properties
  Accessible surface: 292.469  Positive charged surface: 109.547  Negative charged surface: 182.922  Volume: 121.25
  Hydrophobic surface: 217.607  Hydrophilic surface: 74.862
 
 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.