Campaign Overview
- Campaigns
- 1
- Candidates
- 112
- Pharmacophore Features
- 9
- Best WeaveRank
- 1.36
Ligand Identity
- Name
- Imidacloprid
- Modality
- Small Molecule
- SMILES
- O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1
- PubChem CID
- 86287518 ↗
Compound Details
- IUPAC Name
- (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
- Molecular Formula
- C9H10ClN5O2
- Molecular Weight
- 255.66 g/mol
- InChI
- InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
- InChI Key
- YWTYJOPNNQFBPC-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.488
- Molecular Weight
- 255.66 g/mol
- logP
- 0.69
- H-Bond Donors
- 1
- H-Bond Acceptors
- 3
- Rotatable Bonds
- 3
- Lipinski Violations
- 0
- ADMET Risk
- 0.52
- ADMET Toxicity Risk
- 0.95
- Synthetic Accessibility
- 0.76
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
3Hydrophobic
2H-Bond Donor
1H-Bond Acceptor
1Positive Ionizable
1Aromatic
1lumpedhydrophobe.nitro2
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 1.36 | — | boltzgen |
| BG_SM_DENOVO… | 0.80 | — | boltzgen |
| BG_SM_DENOVO… | 0.59 | — | boltzgen |
| BG_SM_DENOVO… | 0.54 | — | boltzgen |
| BG_SM_DENOVO… | 0.43 | — | boltzgen |