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


ACROSORGANICS-ZINC00403478

 MMsINC code: MMs00007627
Type: Neutral
Formula: C7H4IN
SMILES:   Ic1cc(ccc1)C#N
InChI:   InChI=1/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H

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)=20.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.02 g/mol  logS: -2.72733  SlogP: 2.16288  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.15321e-07  Sterimol/B1: 2.35645  Sterimol/B2: 2.35955  Sterimol/B3: 2.50838
  Sterimol/B4: 6.26891  Sterimol/L: 10.4971 
 
 Surface and Volume Properties
  Accessible surface: 323.998  Positive charged surface: 110.25  Negative charged surface: 213.748  Volume: 143.625
  Hydrophobic surface: 245.65  Hydrophilic surface: 78.348
 
 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.