Campaign Overview
- Campaigns
- 1
- Candidates
- 101
- Pharmacophore Features
- 7
- Best WeaveRank
- 0.99
Ligand Identity
- Name
- Clothianidin
- Modality
- Small Molecule
- SMILES
- CNC(=N[N+](=O)[O-])NCc1cnc(Cl)s1
- PubChem CID
- 86287519 ↗
Compound Details
- IUPAC Name
- 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
- Molecular Formula
- C6H8ClN5O2S
- Molecular Weight
- 249.68 g/mol
- InChI
- InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
- InChI Key
- PGOOBECODWQEAB-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.355
- Molecular Weight
- 249.68 g/mol
- logP
- 0.65
- H-Bond Donors
- 2
- H-Bond Acceptors
- 4
- Rotatable Bonds
- 3
- Lipinski Violations
- 0
- ADMET Risk
- 0.56
- ADMET Toxicity Risk
- 0.96
- Synthetic Accessibility
- 0.74
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
2H-Bond Donor
1H-Bond Acceptor
1Positive Ionizable
1Aromatic
1Hydrophobic
1lumpedhydrophobe.nitro2
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 0.99 | — | boltzgen |
| BG_SM_DENOVO… | 0.55 | — | boltzgen |
| BG_SM_DENOVO… | 0.52 | — | boltzgen |
| BG_SM_DENOVO… | 0.48 | — | boltzgen |
| BG_SM_DENOVO… | 0.36 | — | boltzgen |