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


ENAMINE-ZINC03268483

 MMsINC code: MMs01341032
Type: Tautomer
Formula: C16H12N2O3
SMILES:   Oc1n(nc(-c2ccccc2)c1C(O)=O)-c1ccccc1
InChI:   InChI=1/C16H12N2O3/c19-15-13(16(20)21)14(11-7-3-1-4-8-11)17-18(15)12-9-5-2-6-10-12/h1-10,19H,(H,20,21)

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)=87.3319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.283 g/mol  logS: -3.85268  SlogP: 2.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494946  Sterimol/B1: 2.80095  Sterimol/B2: 2.94324  Sterimol/B3: 3.02849
  Sterimol/B4: 6.73529  Sterimol/L: 15.1768 
 
 Surface and Volume Properties
  Accessible surface: 510.544  Positive charged surface: 257.17  Negative charged surface: 253.374  Volume: 258.875
  Hydrophobic surface: 374.058  Hydrophilic surface: 136.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01341031
ENAMINE-ZINC03268483