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


PUBCHEM-ZINC03021185

 MMsINC code: MMs02981230
Type: Neutral
Formula: C8H6N8S
SMILES:   s1nc2c(n1)cccc2\C=N\n1nnnc1N
InChI:   InChI=1/C8H6N8S/c9-8-11-14-15-16(8)10-4-5-2-1-3-6-7(5)13-17-12-6/h1-4H,(H2,9,11,15)/b10-4+

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)=76.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.258 g/mol  logS: -2.06898  SlogP: 0.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.90135e-07  Sterimol/B1: 2.18499  Sterimol/B2: 2.18501  Sterimol/B3: 2.95922
  Sterimol/B4: 6.46832  Sterimol/L: 12.9016 
 
 Surface and Volume Properties
  Accessible surface: 415.75  Positive charged surface: 237.928  Negative charged surface: 144.267  Volume: 196.5
  Hydrophobic surface: 164.581  Hydrophilic surface: 251.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.