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


AURORAFEINCHEMIE-ZINC04029384

 MMsINC code: MMs00463409
Type: Neutral
Formula: C13H14N2O3
SMILES:   O(C)c1ccc(cc1)\C=C\1/NC(=O)C(NC/1=O)C
InChI:   InChI=1/C13H14N2O3/c1-8-12(16)15-11(13(17)14-8)7-9-3-5-10(18-2)6-4-9/h3-8H,1-2H3,(H,14,17)(H,15,16)/b11-7+/t8-/m0/s1

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)=97.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.80138  SlogP: 0.6706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039743  Sterimol/B1: 2.50087  Sterimol/B2: 2.5741  Sterimol/B3: 3.66281
  Sterimol/B4: 5.19741  Sterimol/L: 15.4188 
 
 Surface and Volume Properties
  Accessible surface: 462.05  Positive charged surface: 315.699  Negative charged surface: 146.351  Volume: 228.5
  Hydrophobic surface: 319.536  Hydrophilic surface: 142.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.