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


CHEMBRIDGE-ZINC00028832

 MMsINC code: MMs00583359
Type: Neutral
Formula: C13H16N4OS
SMILES:   Sc1nnc(n1\N=C/c1occc1)C1CCCCC1
InChI:   InChI=1/C13H16N4OS/c19-13-16-15-12(10-5-2-1-3-6-10)17(13)14-9-11-7-4-8-18-11/h4,7-10H,1-3,5-6H2,(H,16,19)/b14-9-

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)=63.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -5.09527  SlogP: 3.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177677  Sterimol/B1: 2.37974  Sterimol/B2: 3.3972  Sterimol/B3: 4.79646
  Sterimol/B4: 7.65476  Sterimol/L: 11.5782 
 
 Surface and Volume Properties
  Accessible surface: 483.379  Positive charged surface: 284.192  Negative charged surface: 199.187  Volume: 260.875
  Hydrophobic surface: 353.98  Hydrophilic surface: 129.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.