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


CHEMBRIDGE-ZINC01134746

 MMsINC code: MMs00668197
Type: Neutral
Formula: C14H8IN3O3
SMILES:   Ic1ccccc1-c1onc(n1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H8IN3O3/c15-12-7-2-1-6-11(12)14-16-13(17-21-14)9-4-3-5-10(8-9)18(19)20/h1-8H

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)=98.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.14 g/mol  logS: -7.81932  SlogP: 3.9164  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.90991e-07  Sterimol/B1: 2.35389  Sterimol/B2: 2.36211  Sterimol/B3: 3.04567
  Sterimol/B4: 7.01315  Sterimol/L: 16.6519 
 
 Surface and Volume Properties
  Accessible surface: 513.304  Positive charged surface: 184.128  Negative charged surface: 329.176  Volume: 267.125
  Hydrophobic surface: 386.476  Hydrophilic surface: 126.828
 
 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.