N-(1-((TETRAHYDROFURAN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key CZFYGUKMSVUSPJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)\N=C\1/NCCN1CC2CCOC2
InChI
InChI=1S/C8H14N4O3/c13-12(14)10-8-9-2-3-11(8)5-7-1-4-15-6-7/h7H,1-6H2,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14N4O3
Molecular Weight 214.22
AlogP 1.63
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 82.68
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 15.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- - - 110 -

Cross References

Resources Reference
ChEMBL CHEMBL2229409
SureChEMBL SCHEMBL237651
CONTENTS