improgan   Click here for help

GtoPdb Ligand ID: 1276

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 88.89
Molecular weight 206.13
XLogP 0.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN=C(NC#N)NCCCc1cnc[nH]1
Isomeric SMILES CN=C(NC#N)NCCCc1cnc[nH]1
InChI InChI=1S/C9H14N6/c1-11-9(14-6-10)13-4-2-3-8-5-12-7-15-8/h5,7H,2-4H2,1H3,(H,12,15)(H2,11,13,14)
InChI Key CXTGREPICTYOGB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-cyano-1-[3-(3H-imidazol-4-yl)propyl]-2-methylguanidine
Database Links Click here for help
CAS Registry No. 98104-48-4 (source: Scifinder)
ChEMBL Ligand CHEMBL2261340
GtoPdb PubChem SID 135650387
PubChem CID 10058807
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