Compound PQ0
Identifiers
- Canonical SMILES:
NC1=Nc2[nH]cc(C#N)c2C(=O)N1
- IUPAC name:
2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
- InChi:
InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
- InChiKey:
FMKSMYDYKXQYRV-UHFFFAOYSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
446357
CHEMBL577120
DB03074
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 3gca | Feb. 21, 2009 | Spitale Robert C., Torelli Andrew T., Krucinska Jolanta, Bandarian Vahe, Wedekind Joseph E.. . The Structural Basis for Recognition of the PreQ0 Metabolite by an Unusually Small Riboswitch Aptamer Domain Journal of Biological Chemistry |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 175.05 g/mol | |||
| HBA | 4 | |||
| HBD | 3 | |||
| HBA + HBD | ||||
| AlogP | -0.29 | |||
| TPSA | 111.35 | |||
| RB | 0 |