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


PUBCHEM-ZINC03952881

 MMsINC code: MMs03085063
Type: Ionized
Formula: C17H13N3O6-2
SMILES:   Oc1ccc(N=Nc2ccc(cc2)C(=O)NCCC(=O)[O-])cc1C(=O)[O-]
InChI:   InChI=1/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/p-2/b20-19+

Download   format file 
Drug Similarity  |  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)=29.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.306 g/mol  logS: -3.42992  SlogP: 0.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108309  Sterimol/B1: 2.45217  Sterimol/B2: 2.71677  Sterimol/B3: 2.96511
  Sterimol/B4: 7.38613  Sterimol/L: 20.1146 
 
 Surface and Volume Properties
  Accessible surface: 604.393  Positive charged surface: 283.982  Negative charged surface: 320.411  Volume: 306.25
  Hydrophobic surface: 346.808  Hydrophilic surface: 257.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  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:


MMs03085062
PUBCHEM-ZINC03952881