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


NCID-ZINC01672427

 MMsINC code: MMs02308477
Type: Neutral
Formula: C8H9N4S+
SMILES:   S(CC=C)c1[nH+]c2ncncc2[nH]1
InChI:   InChI=1/C8H8N4S/c1-2-3-13-8-11-6-4-9-5-10-7(6)12-8/h2,4-5H,1,3H2,(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)=-7.08337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.254 g/mol  logS: -3.56692  SlogP: 1.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389211  Sterimol/B1: 2.22239  Sterimol/B2: 3.44512  Sterimol/B3: 3.95447
  Sterimol/B4: 4.03263  Sterimol/L: 13.8775 
 
 Surface and Volume Properties
  Accessible surface: 398.214  Positive charged surface: 272.308  Negative charged surface: 125.907  Volume: 177.75
  Hydrophobic surface: 132.803  Hydrophilic surface: 265.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02308478
NCID-ZINC01672427