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


PUBCHEM-ZINC02802537

 MMsINC code: MMs02930879
Type: Neutral
Formula: C9H5F4NO
SMILES:   FC(F)c1cc(cc(O)c1C#N)C(F)F
InChI:   InChI=1/C9H5F4NO/c10-8(11)4-1-5(9(12)13)6(3-14)7(15)2-4/h1-2,8-9,15H

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)=46.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.137 g/mol  logS: -2.3772  SlogP: 3.33008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475072  Sterimol/B1: 2.53921  Sterimol/B2: 2.5655  Sterimol/B3: 3.29972
  Sterimol/B4: 5.78404  Sterimol/L: 10.8091 
 
 Surface and Volume Properties
  Accessible surface: 359.013  Positive charged surface: 142.24  Negative charged surface: 216.773  Volume: 162.375
  Hydrophobic surface: 116.124  Hydrophilic surface: 242.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.