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


CHEMDIV-ZINC03037952

 MMsINC code: MMs00906428
Type: Neutral
Formula: C8H4INO2
SMILES:   Ic1c2NC(=O)C(=O)c2ccc1
InChI:   InChI=1/C8H4INO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)

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)=47.4691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.029 g/mol  logS: -3.03224  SlogP: 1.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.32301e-07  Sterimol/B1: 2.35677  Sterimol/B2: 2.35923  Sterimol/B3: 3.23413
  Sterimol/B4: 6.5643  Sterimol/L: 9.99155 
 
 Surface and Volume Properties
  Accessible surface: 346.266  Positive charged surface: 125.131  Negative charged surface: 221.135  Volume: 161.625
  Hydrophobic surface: 221.539  Hydrophilic surface: 124.727
 
 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.