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


CHEMBRIDGE-ZINC00314551

 MMsINC code: MMs00607204
Type: Neutral
Formula: C13H13ClN8S
SMILES:   Clc1cccc(Nc2nc(nc(n2)N)CSc2[nH]ncn2)c1C
InChI:   InChI=1/C13H13ClN8S/c1-7-8(14)3-2-4-9(7)18-12-20-10(19-11(15)21-12)5-23-13-16-6-17-22-13/h2-4,6H,5H2,1H3,(H,16,17,22)(H3,15,18,19,20,21)

Download   format file 
Drug Similarity  |  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)=1.60925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.822 g/mol  logS: -5.711  SlogP: 2.83602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034702  Sterimol/B1: 2.07625  Sterimol/B2: 3.08671  Sterimol/B3: 3.52193
  Sterimol/B4: 8.2633  Sterimol/L: 17.9339 
 
 Surface and Volume Properties
  Accessible surface: 576.784  Positive charged surface: 344.81  Negative charged surface: 231.974  Volume: 294.5
  Hydrophobic surface: 283.891  Hydrophilic surface: 292.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.