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


COMGENEX-ZINC06773873

 MMsINC code: MMs01205840
Type: Neutral
Formula: C13H13N2O3-
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C13H14N2O3/c1-8-12(13(16)17)9(2)15(14-8)10-4-6-11(18-3)7-5-10/h4-7H,1-3H3,(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)=59.1478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.258 g/mol  logS: -2.4458  SlogP: 0.86124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244501  Sterimol/B1: 2.45498  Sterimol/B2: 2.49449  Sterimol/B3: 2.95785
  Sterimol/B4: 6.30043  Sterimol/L: 15.1815 
 
 Surface and Volume Properties
  Accessible surface: 457.014  Positive charged surface: 274.33  Negative charged surface: 182.685  Volume: 233.375
  Hydrophobic surface: 354.512  Hydrophilic surface: 102.502
 
 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:  
   

Ions/Tautomers related molecules


MMs01205841
COMGENEX-ZINC06773873