Synonyms: compound 28 [PMID: 25353650]
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
5
|
Hydrogen bond donors
|
1
|
Rotatable bonds
|
2
|
Topological polar surface area
|
71.86
|
Molecular weight
|
284.14
|
XLogP
|
1.62
|
No. Lipinski's rules broken
|
0
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
Cn1ncc(c1)c1c[nH]c2c1c(ncn2)N1CCOCC1
|
Isomeric SMILES
|
Cn1ncc(c1)c1c[nH]c2c1c(ncn2)N1CCOCC1
|
InChI
|
InChI=1S/C14H16N6O/c1-19-8-10(6-18-19)11-7-15-13-12(11)14(17-9-16-13)20-2-4-21-5-3-20/h6-9H,2-5H2,1H3,(H,15,16,17)
|
InChI Key
|
VNWKCLDQBNSJJO-UHFFFAOYSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|