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


CHEMSTAR-ZINC04014186

 MMsINC code: MMs01086415
Type: Neutral
Formula: C7H3I2N
SMILES:   Ic1ccc(I)cc1C#N
InChI:   InChI=1/C7H3I2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H

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)=23.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.916 g/mol  logS: -3.71885  SlogP: 2.76748  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.17498e-07  Sterimol/B1: 2.35823  Sterimol/B2: 2.35873  Sterimol/B3: 3.91198
  Sterimol/B4: 4.98007  Sterimol/L: 10.7317 
 
 Surface and Volume Properties
  Accessible surface: 367.276  Positive charged surface: 85.3042  Negative charged surface: 281.972  Volume: 174.25
  Hydrophobic surface: 299.588  Hydrophilic surface: 67.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.