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


NCID-ZINC01625116

 MMsINC code: MMs02271962
Type: Neutral
Formula: C11H5N3
SMILES:   N#Cc1cc(ccc1)C=C(C#N)C#N
InChI:   InChI=1/C11H5N3/c12-6-10-3-1-2-9(4-10)5-11(7-13)8-14/h1-5H

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)=42.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.182 g/mol  logS: -2.97952  SlogP: 1.98885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456194  Sterimol/B1: 2.61087  Sterimol/B2: 2.68324  Sterimol/B3: 3.15499
  Sterimol/B4: 6.61157  Sterimol/L: 12.063 
 
 Surface and Volume Properties
  Accessible surface: 379.057  Positive charged surface: 168.873  Negative charged surface: 210.184  Volume: 178.25
  Hydrophobic surface: 166.048  Hydrophilic surface: 213.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.