Compound FXQ
Identifiers
- Canonical SMILES:
NC(=N)NCCCCNC(N)=N
- InChi:
InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)
- InChiKey:
HGMDNMBBCKDWTQ-UHFFFAOYSA-N
- SMARTS:
[#7]-[#6](=[#7])-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
2227
CHEMBL102740
FXQ
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6hbt | Aug. 13, 2018 | Huang Lin, Wang Jia, Wilson Timothy J., Lilley David M.J.. 2019. Structure-guided design of a high-affinity ligand for a riboswitch RNA |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 172.14 g/mol | |||
| HBA | 2 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -1.27 | |||
| TPSA | 123.80 | |||
| RB | 5 |