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


ASINEX-ZINC03092749

 MMsINC code: MMs00285663
Type: Neutral
Formula: C12H7IN2O5
SMILES:   Ic1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChI:   InChI=1/C12H7IN2O5/c13-8-1-3-11(4-2-8)20-12-6-9(14(16)17)5-10(7-12)15(18)19/h1-7H

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)=82.6694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.101 g/mol  logS: -5.73957  SlogP: 3.8999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133447  Sterimol/B1: 3.87137  Sterimol/B2: 4.48877  Sterimol/B3: 5.32719
  Sterimol/B4: 5.36231  Sterimol/L: 14.0401 
 
 Surface and Volume Properties
  Accessible surface: 494.455  Positive charged surface: 138.073  Negative charged surface: 356.382  Volume: 247.125
  Hydrophobic surface: 330.11  Hydrophilic surface: 164.345
 
 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.