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


CHEMDIV-ZINC00052965

 MMsINC code: MMs00830056
Type: Tautomer
Formula: C10H8N4S
SMILES:   s1c(cnc1N)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H8N4S/c11-10-12-5-8(15-10)9-13-6-3-1-2-4-7(6)14-9/h1-5H,(H2,11,12)(H,13,14)

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)=16.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.268 g/mol  logS: -3.65129  SlogP: 2.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.04527e-07  Sterimol/B1: 2.17741  Sterimol/B2: 2.19259  Sterimol/B3: 3.22959
  Sterimol/B4: 4.68374  Sterimol/L: 14.1824 
 
 Surface and Volume Properties
  Accessible surface: 411.855  Positive charged surface: 246.582  Negative charged surface: 165.273  Volume: 191.625
  Hydrophobic surface: 276.169  Hydrophilic surface: 135.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00830055
CHEMDIV-ZINC00052965