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


PUBCHEM-ZINC05785276

 MMsINC code: MMs03385196
Type: Neutral
Formula: C7H6INO2
SMILES:   ICc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H6INO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2

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)=40.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.034 g/mol  logS: -3.95694  SlogP: 2.7962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612336  Sterimol/B1: 2.25778  Sterimol/B2: 2.55873  Sterimol/B3: 4.11947
  Sterimol/B4: 6.0644  Sterimol/L: 10.9885 
 
 Surface and Volume Properties
  Accessible surface: 356.061  Positive charged surface: 118.941  Negative charged surface: 237.12  Volume: 159.375
  Hydrophobic surface: 272.54  Hydrophilic surface: 83.521
 
 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.