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


NCID-ZINC01583694

 MMsINC code: MMs02240513
Type: Neutral
Formula: C8H12N5S+
SMILES:   S(C)c1nc(N(C)C)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C8H11N5S/c1-13(2)7-5-6(10-4-9-5)11-8(12-7)14-3/h4H,1-3H3,(H,9,10,11,12)/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)=8.13482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.285 g/mol  logS: -3.30936  SlogP: 0.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025699  Sterimol/B1: 1.969  Sterimol/B2: 2.37917  Sterimol/B3: 2.38013
  Sterimol/B4: 8.11461  Sterimol/L: 12.352 
 
 Surface and Volume Properties
  Accessible surface: 418.345  Positive charged surface: 333.601  Negative charged surface: 84.744  Volume: 198
  Hydrophobic surface: 245.476  Hydrophilic surface: 172.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02240514
NCID-ZINC01583694