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


NCID-ZINC01609673

 MMsINC code: MMs02260733
Type: Neutral
Formula: C6H5N3
SMILES:   [nH]1c2ncncc2cc1
InChI:   InChI=1/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)

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)=22.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.127 g/mol  logS: -1.8147  SlogP: 0.9579  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.97051e-07  Sterimol/B1: 2.0971  Sterimol/B2: 2.09769  Sterimol/B3: 2.94033
  Sterimol/B4: 4.45487  Sterimol/L: 9.45562 
 
 Surface and Volume Properties
  Accessible surface: 278.422  Positive charged surface: 191.007  Negative charged surface: 82.4017  Volume: 111.5
  Hydrophobic surface: 158.556  Hydrophilic surface: 119.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.