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


PUBCHEM-ZINC03812865

MMsINC code: MMs03076951

Type: Neutral
Formula: C14H10N2O6
SMILES:   Oc1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1C(O)=O
InChI:   InChI=1/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15-

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)=136.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.242 g/mol  logS: -2.49258  SlogP: 2.9096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854376  Sterimol/B1: 2.38169  Sterimol/B2: 4.0782  Sterimol/B3: 4.19357
  Sterimol/B4: 4.2732  Sterimol/L: 15.2095 
 
 Surface and Volume Properties
  Accessible surface: 483.833  Positive charged surface: 265.382  Negative charged surface: 218.451  Volume: 247
  Hydrophobic surface: 214.999  Hydrophilic surface: 268.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03076952
PUBCHEM-ZINC03812865