5-(N,N-hexamethylene)-amiloride   Click here for help

GtoPdb Ligand ID: 1192

Abbreviated name: HMA
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 136.51
Molecular weight 311.13
XLogP 1.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1)N
Isomeric SMILES NC(=NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1)N
InChI InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChI Key RQQJJXVETXFINY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
Database Links Click here for help
BindingDB Ligand 81818
ChEBI CHEBI:580303
ChEMBL Ligand CHEMBL501701
GtoPdb PubChem SID 135650351
PubChem CID 1794
RCSB PDB Ligand HMX
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