Compound FXT
Identifiers
- Canonical SMILES:
NC(=N)NCCCCCNC(N)=N
- InChi:
InChI=1S/C7H18N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H4,8,9,12)(H4,10,11,13)
- InChiKey:
FIHKQNOFFQZHRM-UHFFFAOYSA-N
- SMARTS:
[#7]-[#6](=[#7])-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
42788
CHEMBL101996
FXT
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6hc5 | Aug. 14, 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 | 186.16 g/mol | |||
| HBA | 2 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | -0.88 | |||
| TPSA | 123.80 | |||
| RB | 6 |