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


PUBCHEM-ZINC02007712

MMsINC code: MMs02847251

Type: Neutral
Formula: C12H12N2O3
SMILES:   O(C(=O)CN)CC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H12N2O3/c13-5-12(16)17-7-11(15)9-6-14-10-4-2-1-3-8(9)10/h1-4,6,14H,5,7,13H2

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)=60.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.07922  SlogP: 0.8525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00821082  Sterimol/B1: 2.28586  Sterimol/B2: 2.47822  Sterimol/B3: 2.50042
  Sterimol/B4: 5.99025  Sterimol/L: 16.0621 
 
 Surface and Volume Properties
  Accessible surface: 457.327  Positive charged surface: 276.719  Negative charged surface: 174.764  Volume: 215.875
  Hydrophobic surface: 270.662  Hydrophilic surface: 186.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02847252
PUBCHEM-ZINC02007712