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


ALFAAESAR-ZINC02565581

 MMsINC code: MMs00023835
Type: Neutral
Formula: C6H2F3NO2
SMILES:   Fc1c(F)cc([N+](=O)[O-])cc1F
InChI:   InChI=1/C6H2F3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H

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)=31.5094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.081 g/mol  logS: -3.06005  SlogP: 2.0121  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.66635e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09853  Sterimol/B3: 2.66895
  Sterimol/B4: 5.06419  Sterimol/L: 9.51499 
 
 Surface and Volume Properties
  Accessible surface: 297.164  Positive charged surface: 82.1277  Negative charged surface: 215.036  Volume: 118.125
  Hydrophobic surface: 214.034  Hydrophilic surface: 83.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.