MRS1186   Click here for help

GtoPdb Ligand ID: 469

Synonyms: MRS-1186
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 1
Rotatable bonds 4
Topological polar surface area 85.32
Molecular weight 341.07
XLogP 2.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=O)Nc1nc2ccc(cc2c2n1nc(n2)c1ccco1)Cl
Isomeric SMILES CCC(=O)Nc1nc2ccc(cc2c2n1nc(n2)c1ccco1)Cl
InChI InChI=1S/C16H12ClN5O2/c1-2-13(23)19-16-18-11-6-5-9(17)8-10(11)15-20-14(21-22(15)16)12-4-3-7-24-12/h3-8H,2H2,1H3,(H,18,19,23)
InChI Key SPZIDRYLSXDAEF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(9-chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)propanamide
Synonyms Click here for help
MRS-1186
Database Links Click here for help
BindingDB Ligand 50053922
ChEMBL Ligand CHEMBL329722
GtoPdb PubChem SID 135650646
PubChem CID 10065929
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