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


PUBCHEM-ZINC05637026

 MMsINC code: MMs03331519
Type: Neutral
Formula: C21H15N3O6
SMILES:   OC(=O)c1ccccc1-c1ccccc1C(=O)N=NC(=O)c1cc(N(O)O)ccc1
InChI:   InChI=1/C21H15N3O6/c25-19(13-6-5-7-14(12-13)24(29)30)22-23-20(26)17-10-3-1-8-15(17)16-9-2-4-11-18(16)21(27)28/h1-12,29-30H,(H,27,28)/b23-22+

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)=147.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.366 g/mol  logS: -5.66382  SlogP: 4.0694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554317  Sterimol/B1: 3.11535  Sterimol/B2: 3.75213  Sterimol/B3: 5.17575
  Sterimol/B4: 8.98191  Sterimol/L: 17.6946 
 
 Surface and Volume Properties
  Accessible surface: 650.79  Positive charged surface: 346.595  Negative charged surface: 302.811  Volume: 352.625
  Hydrophobic surface: 425.14  Hydrophilic surface: 225.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs03331520
PUBCHEM-ZINC05637026