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


PUBCHEM-ZINC00560108

 MMsINC code: MMs02703177
Type: Neutral
Formula: C9H10N4S
SMILES:   s1ccnc1Nc1nc(cc(n1)C)C
InChI:   InChI=1/C9H10N4S/c1-6-5-7(2)12-8(11-6)13-9-10-3-4-14-9/h3-5H,1-2H3,(H,10,11,12,13)

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)=11.5581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: -2.60795  SlogP: 2.29354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148173  Sterimol/B1: 1.969  Sterimol/B2: 2.51211  Sterimol/B3: 2.51399
  Sterimol/B4: 6.68875  Sterimol/L: 12.9665 
 
 Surface and Volume Properties
  Accessible surface: 404.341  Positive charged surface: 264.633  Negative charged surface: 139.708  Volume: 192.625
  Hydrophobic surface: 325.699  Hydrophilic surface: 78.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.