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


ASINEX-ZINC04501602

 MMsINC code: MMs00343790
Type: Neutral
Formula: C13H9N3O6
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)/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)=54.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.23 g/mol  logS: -3.78123  SlogP: 0.7257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00046983  Sterimol/B1: 2.097  Sterimol/B2: 2.23534  Sterimol/B3: 2.80415
  Sterimol/B4: 6.78019  Sterimol/L: 15.6234 
 
 Surface and Volume Properties
  Accessible surface: 482.481  Positive charged surface: 216.938  Negative charged surface: 265.543  Volume: 244.625
  Hydrophobic surface: 169.51  Hydrophilic surface: 312.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00343791
ASINEX-ZINC04501602