Campaign Overview
- Campaigns
- 1
- Candidates
- 105
- Pharmacophore Features
- 10
- Best WeaveRank
- 1.15
Ligand Identity
- Name
- Paraquat
- Modality
- Small Molecule
- SMILES
- C[n+]1ccc(-c2cc[n+](C)cc2)cc1
- PubChem CID
- 15939 ↗
Compound Details
- IUPAC Name
- 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
- Molecular Formula
- C12H14N2+2
- Molecular Weight
- 186.25 g/mol
- InChI
- InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
- InChI Key
- INFDPOAKFNIJBF-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.587
- Molecular Weight
- 186.26 g/mol
- logP
- 1
- H-Bond Donors
- 0
- H-Bond Acceptors
- 0
- Rotatable Bonds
- 1
- Lipinski Violations
- 0
- ADMET Risk
- 0.25
- ADMET Toxicity Risk
- 0.91
- Synthetic Accessibility
- 0.8
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
6Hydrophobic
2Positive Ionizable
2Aromatic
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 1.15 | — | boltzgen |
| BG_SM_DENOVO… | 0.77 | — | boltzgen |
| BG_SM_DENOVO… | 0.58 | — | boltzgen |
| BG_SM_DENOVO… | 0.49 | — | boltzgen |
| BG_SM_DENOVO… | 0.43 | — | boltzgen |