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ALFAAESAR-ZINC02560175

 MMsINC code: MMs00023688
Type: Neutral
Formula: C8H3F4N
SMILES:   Fc1cc(C#N)c(cc1)C(F)(F)F
InChI:   InChI=1/C8H3F4N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.111 g/mol  logS: -3.08734  SlogP: 3.02768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453577  Sterimol/B1: 2.63752  Sterimol/B2: 2.6396  Sterimol/B3: 2.85038
  Sterimol/B4: 5.80985  Sterimol/L: 9.07636 
 
 Surface and Volume Properties
  Accessible surface: 319.095  Positive charged surface: 93.8169  Negative charged surface: 225.278  Volume: 140.875
  Hydrophobic surface: 161.449  Hydrophilic surface: 157.646
 
 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.