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


CHEMSTAR-ZINC00194889

 MMsINC code: MMs01073630
Type: Neutral
Formula: C10H10N5S+
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1[nH]ncn1
InChI:   InChI=1/C10H9N5S/c1-2-4-8-7(3-1)13-9(14-8)5-16-10-11-6-12-15-10/h1-4,6H,5H2,(H,13,14)(H,11,12,15)/p+1

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)=23.0776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.291 g/mol  logS: -3.60155  SlogP: 1.6588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438703  Sterimol/B1: 3.13874  Sterimol/B2: 3.30891  Sterimol/B3: 3.41008
  Sterimol/B4: 4.71815  Sterimol/L: 15.0078 
 
 Surface and Volume Properties
  Accessible surface: 447.4  Positive charged surface: 288.142  Negative charged surface: 159.258  Volume: 207.5
  Hydrophobic surface: 214.026  Hydrophilic surface: 233.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01073631
CHEMSTAR-ZINC00194889