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


AURORAFEINCHEMIE-ZINC01561437

 MMsINC code: MMs00448548
Type: Tautomer
Formula: C6H5N3
SMILES:   n12C=CC=Nc1ncc2
InChI:   InChI=1/C6H5N3/c1-2-7-6-8-3-5-9(6)4-1/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)=30.8718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.127 g/mol  logS: -1.0631  SlogP: 1.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.60564e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09877  Sterimol/B3: 3.17728
  Sterimol/B4: 4.00489  Sterimol/L: 9.41719 
 
 Surface and Volume Properties
  Accessible surface: 280.764  Positive charged surface: 179.672  Negative charged surface: 101.092  Volume: 113.625
  Hydrophobic surface: 177.87  Hydrophilic surface: 102.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00448547
AURORAFEINCHEMIE-ZINC01561437