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


NCID-ZINC01676897

 MMsINC code: MMs02312004
Type: Neutral
Formula: C6H9N6S+
SMILES:   S(C)c1nc(nc2[nH+]c([nH]c12)N)N
InChI:   InChI=1/C6H8N6S/c1-13-4-2-3(10-5(7)9-2)11-6(8)12-4/h1H3,(H5,7,8,9,10,11,12)/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)=-64.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.246 g/mol  logS: -3.42545  SlogP: -0.3417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100738  Sterimol/B1: 2.37949  Sterimol/B2: 2.37962  Sterimol/B3: 2.49004
  Sterimol/B4: 6.97525  Sterimol/L: 11.3324 
 
 Surface and Volume Properties
  Accessible surface: 384.244  Positive charged surface: 276.527  Negative charged surface: 107.717  Volume: 168.25
  Hydrophobic surface: 81.3885  Hydrophilic surface: 302.8555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs02312005
NCID-ZINC01676897