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


KEYORGANICS-ZINC00431941

 MMsINC code: MMs02093580
Type: Tautomer
Formula: C12H9N3S
SMILES:   s1cccc1\C=N\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H9N3S/c1-2-6-11-10(5-1)14-12(15-11)13-8-9-4-3-7-16-9/h1-8H,(H,14,15)/b13-8+

Download   format file 
Drug Similarity  |  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)=25.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.291 g/mol  logS: -4.13773  SlogP: 3.375  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.39259e-07  Sterimol/B1: 2.17806  Sterimol/B2: 2.19194  Sterimol/B3: 3.46727
  Sterimol/B4: 4.34758  Sterimol/L: 15.3329 
 
 Surface and Volume Properties
  Accessible surface: 450.06  Positive charged surface: 232.627  Negative charged surface: 217.432  Volume: 212
  Hydrophobic surface: 363.417  Hydrophilic surface: 86.643
 
 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:  
   
Parent related molecule:


MMs02093579
KEYORGANICS-ZINC00431941