logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ACROSORGANICS-ZINC00155260

 MMsINC code: MMs00005122
Type: Neutral
Formula: C7HF4N
SMILES:   Fc1c(C#N)c(F)c(F)cc1F
InChI:   InChI=1/C7HF4N/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1H

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=10.9473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.084 g/mol  logS: -2.91573  SlogP: 2.11468  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.85002e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 3.87726
  Sterimol/B4: 3.87938  Sterimol/L: 9.85344 
 
 Surface and Volume Properties
  Accessible surface: 298.143  Positive charged surface: 100.412  Negative charged surface: 197.731  Volume: 122.75
  Hydrophobic surface: 223.185  Hydrophilic surface: 74.958
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.