Status
Molecule Category UNKNOWN
UNII TN1B5910V2
EPA CompTox DTXSID1048255

Structure

InChI Key DSFGXPJYDCSWTA-UHFFFAOYSA-N
Smiles CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChI
InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21N5O4
Molecular Weight 311.34
AlogP -2.28
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 105.52
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Related Entries

Cross References

Resources Reference
ChEBI 94314
ChEMBL CHEMBL1624126
DrugBank DB09092
DrugCentral 4368
FDA SRS TN1B5910V2
PubChem 9913
SureChEMBL SCHEMBL121656