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


NCID-ZINC01665123

 MMsINC code: MMs02301292
Type: Neutral
Formula: C5H7N6S+
SMILES:   S=C1NC(=Nc2[nH+]c([nH]c12)N)N
InChI:   InChI=1/C5H6N6S/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H6,6,7,8,9,10,11,12)/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)=-63.7995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.219 g/mol  logS: -2.75857  SlogP: -1.3641  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.09655e-08  Sterimol/B1: 2.33276  Sterimol/B2: 2.33324  Sterimol/B3: 4.21668
  Sterimol/B4: 4.87137  Sterimol/L: 11.0639 
 
 Surface and Volume Properties
  Accessible surface: 348.403  Positive charged surface: 234.137  Negative charged surface: 114.266  Volume: 150.375
  Hydrophobic surface: 0  Hydrophilic surface: 348.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02301293
NCID-ZINC01665123