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


PUBCHEM-ZINC06764017

 MMsINC code: MMs03857555
Type: Neutral
Formula: C6H7N3
SMILES:   N=1C(=N)C(C=NC=1C)=C
InChI:   InChI=1/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3/b7-6-

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)=7.00814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.143 g/mol  logS: -1.45003  SlogP: 1.02267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206416  Sterimol/B1: 2.09783  Sterimol/B2: 2.51204  Sterimol/B3: 3.91743
  Sterimol/B4: 4.35071  Sterimol/L: 9.64245 
 
 Surface and Volume Properties
  Accessible surface: 304.631  Positive charged surface: 197.052  Negative charged surface: 107.578  Volume: 124.25
  Hydrophobic surface: 145.25  Hydrophilic surface: 159.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.