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


ASINEX-ZINC00284464

 MMsINC code: MMs00108316
Type: Neutral
Formula: C13H8N2O4
SMILES:   O=C1N(N)C(=O)c2c3c1ccc(c3ccc2)C(O)=O
InChI:   InChI=1/C13H8N2O4/c14-15-11(16)8-3-1-2-6-7(13(18)19)4-5-9(10(6)8)12(15)17/h1-5H,14H2,(H,18,19)

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)=94.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.217 g/mol  logS: -3.86793  SlogP: 1.0077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00259207  Sterimol/B1: 2.10797  Sterimol/B2: 2.15393  Sterimol/B3: 2.52216
  Sterimol/B4: 7.53606  Sterimol/L: 13.0173 
 
 Surface and Volume Properties
  Accessible surface: 413.013  Positive charged surface: 215.404  Negative charged surface: 186.537  Volume: 213.25
  Hydrophobic surface: 189.025  Hydrophilic surface: 223.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00108317
ASINEX-ZINC00284464