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


AURORAFEINCHEMIE-ZINC01581830

MMsINC code: MMs00448593

Type: Ionized
Formula: C15H13N2O3-
SMILES:   O=C(NC(Cc1ccccc1)C(=O)[O-])c1cccnc1
InChI:   InChI=1/C15H14N2O3/c18-14(12-7-4-8-16-10-12)17-13(15(19)20)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,17,18)(H,19,20)/p-1/t13-/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)=63.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.28 g/mol  logS: -2.35853  SlogP: 0.17257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180031  Sterimol/B1: 2.55778  Sterimol/B2: 3.58277  Sterimol/B3: 3.84051
  Sterimol/B4: 8.81094  Sterimol/L: 12.4012 
 
 Surface and Volume Properties
  Accessible surface: 482.94  Positive charged surface: 272.304  Negative charged surface: 210.635  Volume: 254.625
  Hydrophobic surface: 352.362  Hydrophilic surface: 130.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00448592
AURORAFEINCHEMIE-ZINC01581830