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


MAYBRIDGE-ZINC04390691

 MMsINC code: MMs02174287
Type: Neutral
Formula: C19H16N2O3
SMILES:   o1c(-c2ccccc2)c(cc1C)/C(=N\OC(=O)c1ccccc1)/N
InChI:   InChI=1/C19H16N2O3/c1-13-12-16(17(23-13)14-8-4-2-5-9-14)18(20)21-24-19(22)15-10-6-3-7-11-15/h2-12H,1H3,(H2,20,21)

Download   format file 
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)=110.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -6.23545  SlogP: 3.73232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480161  Sterimol/B1: 2.21438  Sterimol/B2: 3.2547  Sterimol/B3: 3.51881
  Sterimol/B4: 10.1399  Sterimol/L: 15.9717 
 
 Surface and Volume Properties
  Accessible surface: 598.295  Positive charged surface: 322.394  Negative charged surface: 275.902  Volume: 308.125
  Hydrophobic surface: 501.871  Hydrophilic surface: 96.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.