metronidazole   Click here for help

GtoPdb Ligand ID: 10914

Synonyms: BAY-5360 | BAYER 5360 | Flagyl® | Metrogel® | ROZEX®
Approved drug PDB Ligand
metronidazole is an approved drug (FDA (1963))
Compound class: Synthetic organic
Comment: Metronidazole is a synthetic nitroimidazole derivative that exhibits antiprotozoal and antibacterial (against anaerobic bacteria) activities. It also acts as a a radiosensitising agent in tumour cells.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 81.19
Molecular weight 171.06
XLogP -0.14
No. Lipinski's rules broken 0
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Canonical SMILES OCCn1c(C)ncc1[N+](=O)[O-]
Isomeric SMILES OCCn1c(C)ncc1[N+](=O)[O-]
InChI InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
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Molecular structure representations generated using Open Babel