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


ASINEX-ZINC04501602

 MMsINC code: MMs00343791
Type: Ionized
Formula: C13H8N3O6-
SMILES:   O=C1NC(=O)NC(\C=C\c2ccc(cc2)C(=O)[O-])=C1[N+](=O)[O-]
InChI:   InChI=1/C13H9N3O6/c17-11-10(16(21)22)9(14-13(20)15-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-6H,(H,18,19)(H2,14,15,17,20)/p-1/b6-3+

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)=19.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.222 g/mol  logS: -4.04168  SlogP: -0.609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137315  Sterimol/B1: 2.75278  Sterimol/B2: 3.07053  Sterimol/B3: 3.23664
  Sterimol/B4: 6.12256  Sterimol/L: 15.5877 
 
 Surface and Volume Properties
  Accessible surface: 491.166  Positive charged surface: 194.527  Negative charged surface: 296.639  Volume: 244.75
  Hydrophobic surface: 175.169  Hydrophilic surface: 315.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00343790
ASINEX-ZINC04501602