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


PUBCHEM-ZINC01638902

 MMsINC code: MMs02817311
Type: Neutral
Formula: C8H9N5S
SMILES:   s1c2ncnc(N)c2nc1NCC=C
InChI:   InChI=1/C8H9N5S/c1-2-3-10-8-13-5-6(9)11-4-12-7(5)14-8/h2,4H,1,3H2,(H,10,13)(H2,9,11,12)

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)=17.6088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.261 g/mol  logS: -2.66392  SlogP: 1.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206689  Sterimol/B1: 2.23066  Sterimol/B2: 3.22016  Sterimol/B3: 3.9241
  Sterimol/B4: 3.95651  Sterimol/L: 13.8827 
 
 Surface and Volume Properties
  Accessible surface: 408.377  Positive charged surface: 264.213  Negative charged surface: 144.165  Volume: 185
  Hydrophobic surface: 145.53  Hydrophilic surface: 262.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.