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


ASINEX-ZINC00484777

 MMsINC code: MMs00137033
Type: Neutral
Formula: C13H11N3O3S
SMILES:   s1c(cnc1NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C13H11N3O3S/c1-9-8-14-13(20-9)15-12(17)6-5-10-3-2-4-11(7-10)16(18)19/h2-8H,1H3,(H,14,15,17)/b6-5+

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)=60.8255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.315 g/mol  logS: -4.43568  SlogP: 3.01162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00228403  Sterimol/B1: 2.19278  Sterimol/B2: 2.51218  Sterimol/B3: 4.26652
  Sterimol/B4: 4.53597  Sterimol/L: 18.4563 
 
 Surface and Volume Properties
  Accessible surface: 519.755  Positive charged surface: 247.723  Negative charged surface: 272.032  Volume: 252
  Hydrophobic surface: 367.587  Hydrophilic surface: 152.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.