Compound A1EBI
Identifiers
- Canonical SMILES:
O\N=C\C1=NC(=C/c2cc(F)c(O)c(F)c2)\C(=O)N1Cc3cccc4nc[nH]c34
- InChi:
InChI=1S/C19H13F2N5O3/c20-12-4-10(5-13(21)18(12)27)6-15-19(28)26(16(25-15)7-24-29)8-11-2-1-3-14-17(11)23-9-22-14/h1-7,9,27,29H,8H2,(H,22,23)/b15-6-,24-7+
- InChiKey:
MWUNZPXNBRYTBM-LSGIWYNDSA-N
- SMARTS:
[#8]/[#7]=[#6]/[#6]1=[#7]-[#6](=[#6]\[#6]2:[#6]:[#6](-[#9]):[#6](-[#8]):[#6](-[#9]):[#6]:2)/[#6](=[#8])-[#7]-1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#7]:[#6]:[#7]:[#6]:1:2
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
A1EBI
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 397.10 g/mol | |||
| HBA | 6 | |||
| HBD | 3 | |||
| HBA + HBD | ||||
| AlogP | 2.79 | |||
| TPSA | 114.17 | |||
| RB | 4 |