Campaign Overview
- Campaigns
- 1
- Candidates
- 120
- Pharmacophore Features
- 14
- Best WeaveRank
- 0.73
Ligand Identity
- Name
- Saxitoxin
- Modality
- Small Molecule
- SMILES
- NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23NC(N)=N[C@@H]13
- PubChem CID
- 56947150 ↗
Compound Details
- IUPAC Name
- [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
- Molecular Formula
- C10H17N7O4
- Molecular Weight
- 299.29 g/mol
- InChI
- InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
- InChI Key
- RPQXVSUAYFXFJA-HGRQIUPRSA-N
Ligand Properties
- QED
- 0.28
- Molecular Weight
- 299.29 g/mol
- logP
- -3.85
- H-Bond Donors
- 6
- H-Bond Acceptors
- 10
- Rotatable Bonds
- 2
- Lipinski Violations
- 1
- ADMET Risk
- 0.19
- ADMET Toxicity Risk
- 0.4
- Synthetic Accessibility
- 0.52
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
7H-Bond Donor
4H-Bond Acceptor
2Positive Ionizable
1Hydrophobic
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 0.73 | — | boltzgen |
| BG_SM_DENOVO… | 0.42 | — | boltzgen |
| BG_SM_DENOVO… | 0.35 | — | boltzgen |
| BG_SM_DENOVO… | 0.33 | — | boltzgen |
| BG_SM_DENOVO… | 0.30 | — | boltzgen |