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 KKQMXXYKRGBTMO-UHFFFAOYSA-N
Smiles CCc1nc(N2CCOCC2)c3cnn(c4ccccc4)c3n1
InChI
InChI=1S/C17H19N5O/c1-2-15-19-16(21-8-10-23-11-9-21)14-12-18-22(17(14)20-15)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N5O
Molecular Weight 309.37
AlogP 2.69
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 56.07
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2282825
PubChem 42670636