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


ACROSORGANICS-ZINC02568130

 MMsINC code: MMs00014568
Type: Neutral
Formula: C8H3F4NO
SMILES:   Fc1cc(C(F)(F)F)c(N=C=O)cc1
InChI:   InChI=1/C8H3F4NO/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H

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)=38.6997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.11 g/mol  logS: -2.66672  SlogP: 3.1233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0451798  Sterimol/B1: 2.49821  Sterimol/B2: 2.63657  Sterimol/B3: 2.63955
  Sterimol/B4: 6.05707  Sterimol/L: 9.90857 
 
 Surface and Volume Properties
  Accessible surface: 335.822  Positive charged surface: 112.395  Negative charged surface: 223.427  Volume: 147.625
  Hydrophobic surface: 154.834  Hydrophilic surface: 180.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.