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


PUBCHEM-ZINC06862813

 MMsINC code: MMs03881035
Type: Neutral
Formula: C8H6F4N2O
SMILES:   Fc1c(cccc1/C(=N\O)/N)C(F)(F)F
InChI:   InChI=1/C8H6F4N2O/c9-6-4(7(13)14-15)2-1-3-5(6)8(10,11)12/h1-3,15H,(H2,13,14)

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)=44.9527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.141 g/mol  logS: -2.80375  SlogP: 2.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199181  Sterimol/B1: 2.52739  Sterimol/B2: 2.63684  Sterimol/B3: 2.6393
  Sterimol/B4: 5.9766  Sterimol/L: 11.0614 
 
 Surface and Volume Properties
  Accessible surface: 363.096  Positive charged surface: 150.315  Negative charged surface: 212.781  Volume: 162.625
  Hydrophobic surface: 134.756  Hydrophilic surface: 228.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.