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ALFAAESAR-ZINC03880152

MMsINC code: MMs00024403

Type: Neutral
Formula: C8H3F4N
SMILES:   Fc1ccc(cc1C(F)(F)F)C#N
InChI:   InChI=1/C8H3F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.4565 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: 0.0404628  Sterimol/B1: 2.6365  Sterimol/B2: 2.64062  Sterimol/B3: 3.39576
  Sterimol/B4: 4.90472  Sterimol/L: 9.92518 
 
 Surface and Volume Properties
  Accessible surface: 326.562  Positive charged surface: 99.6493  Negative charged surface: 226.912  Volume: 139
  Hydrophobic surface: 148.511  Hydrophilic surface: 178.051
 
 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.