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


ALFAAESAR-ZINC04806399

 MMsINC code: MMs00025068
Type: Tautomer
Formula: C6H5N3
SMILES:   [nH]1cc-2ncnc-2cc1
InChI:   InChI=1/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4,7H

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)=50.1049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.127 g/mol  logS: -0.54644  SlogP: 0.9095  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.29687e-06  Sterimol/B1: 2.09904  Sterimol/B2: 2.10264  Sterimol/B3: 2.56338
  Sterimol/B4: 5.35888  Sterimol/L: 9.42187 
 
 Surface and Volume Properties
  Accessible surface: 275.837  Positive charged surface: 150.085  Negative charged surface: 125.752  Volume: 114.125
  Hydrophobic surface: 173.111  Hydrophilic surface: 102.726
 
 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:  
   
Parent related molecule:


MMs00025066
ALFAAESAR-ZINC04806399