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


PUBCHEM-ZINC00335797

 MMsINC code: MMs02657712
Type: Neutral
Formula: C14H12N2O3
SMILES:   OC(=O)/C(/NC(=O)c1ccccc1)=C/c1[nH]ccc1
InChI:   InChI=1/C14H12N2O3/c17-13(10-5-2-1-3-6-10)16-12(14(18)19)9-11-7-4-8-15-11/h1-9,15H,(H,16,17)(H,18,19)/b12-9+

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)=76.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -2.46226  SlogP: 1.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00915443  Sterimol/B1: 2.84818  Sterimol/B2: 2.89718  Sterimol/B3: 3.58337
  Sterimol/B4: 4.73911  Sterimol/L: 15.9914 
 
 Surface and Volume Properties
  Accessible surface: 477.183  Positive charged surface: 235.292  Negative charged surface: 241.891  Volume: 237.375
  Hydrophobic surface: 342.351  Hydrophilic surface: 134.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02657713
PUBCHEM-ZINC00335797