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


CHEMBLOCK-ZINC01428836

 MMsINC code: MMs00522603
Type: Neutral
Formula: C12H9N5O3S
SMILES:   s1c2c(nc1NC(=O)Cn1nc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C12H9N5O3S/c18-11(7-16-6-5-10(15-16)17(19)20)14-12-13-8-3-1-2-4-9(8)21-12/h1-6H,7H2,(H,13,14,18)

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)=81.3996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.302 g/mol  logS: -4.0997  SlogP: 2.3061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023059  Sterimol/B1: 3.00537  Sterimol/B2: 3.33416  Sterimol/B3: 4.07375
  Sterimol/B4: 4.61825  Sterimol/L: 16.6702 
 
 Surface and Volume Properties
  Accessible surface: 514.92  Positive charged surface: 244.109  Negative charged surface: 270.811  Volume: 249
  Hydrophobic surface: 303.076  Hydrophilic surface: 211.844
 
 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.