compound 53 [PMID: 23434029]   Click here for help

GtoPdb Ligand ID: 6451

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 72.18
Molecular weight 327.09
XLogP 2.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Clc1nccc(n1)NC(=O)c1nc(n(c1C)c1ccccc1)C
Isomeric SMILES Clc1nccc(n1)NC(=O)c1nc(n(c1C)c1ccccc1)C
InChI InChI=1S/C16H14ClN5O/c1-10-14(15(23)20-13-8-9-18-16(17)21-13)19-11(2)22(10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,20,21,23)
InChI Key YCJZWBZJSYLMPB-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel