EGFR/ErbB-2/ErbB-4 inhibitor   Click here for help

GtoPdb Ligand ID: 5965

Synonyms: HDS 029
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 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 79.8
Molecular weight 355.06
XLogP 3.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC#CC(=O)Nc1ncc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)F
Isomeric SMILES CC#CC(=O)Nc1ncc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)F
InChI InChI=1S/C17H11ClFN5O/c1-2-3-16(25)24-15-7-11-14(8-20-15)21-9-22-17(11)23-10-4-5-13(19)12(18)6-10/h4-9H,1H3,(H,20,24,25)(H,21,22,23)
InChI Key DLPSDPPZXRJQOY-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