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


APOLLO-ZINC00154359

 MMsINC code: MMs00044458
Type: Ionized
Formula: C13H11N2O4-
SMILES:   O(C)c1nc(nc(OC)c1)-c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H12N2O4/c1-18-10-7-11(19-2)15-12(14-10)8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3,(H,16,17)/p-1

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)=29.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.241 g/mol  logS: -3.92653  SlogP: 0.5243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119528  Sterimol/B1: 2.36122  Sterimol/B2: 2.38849  Sterimol/B3: 2.39589
  Sterimol/B4: 9.35966  Sterimol/L: 13.4851 
 
 Surface and Volume Properties
  Accessible surface: 470.182  Positive charged surface: 286.692  Negative charged surface: 177.954  Volume: 236.5
  Hydrophobic surface: 326.646  Hydrophilic surface: 143.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00044457
APOLLO-ZINC00154359