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 HDEFXNYIQDDCSW-UHFFFAOYSA-N
Smiles CC(C)(C)n1c(N)nc2ccccc12
InChI
InChI=1S/C11H15N3/c1-11(2,3)14-9-7-5-4-6-8(9)13-10(14)12/h4-7H,1-3H3,(H2,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N3
Molecular Weight 189.26
AlogP 2.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 43.84
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
In vitro antifungal activity against Botryotinia fuckeliana assessed as inhibition at 0.1 % Botryotinia fuckeliana 30.0 mm
In vitro antibacterial activity against Pseudomonas viridiflava 8 assessed as inhibition at 0.1 % Pseudomonas viridiflava None
In vitro antibacterial activity against Agrobacterium radiobacter pv. tumefaciens assessed as inhibition at 0.1 % Agrobacterium sp. None
In vitro antibacterial activity against Pseudomonas syringae pv. glycinea S1 assessed as inhibition at 0.1 % Pseudomonas syringae pv. glycinea None
In vitro antibacterial activity against Pseudomonas syringae pv. phaseolicola E81 assessed as inhibition at 0.1 % Pseudomonas syringae pv. phaseolicola None
In vitro antibacterial activity against Xanthomonas campestris pv. campestris KF2 assessed as inhibition at 0.1 % Xanthomonas campestris pv. campestris None
In vitro antibacterial activity against Xanthomonas campestris pv. phaseoli assessed as inhibition at 0.1 % Xanthomonas campestris pv. phaseoli None
In vitro antibacterial activity against Xanthomonas euvesicatoria P-2092 assessed as inhibition at 0.1 % Xanthomonas euvesicatoria None

Cross References

Resources Reference
ChEMBL CHEMBL2270740
PubChem 15034538
SureChEMBL SCHEMBL12598270