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Search structure


Status:	Phase 1
Entry Type:	Small molecule
Molecule Category:	UNKNOWN
UNII:	4G3BUV6ZSK

Structure


InChI Key	NGFUHJWVBKTNOE-UHFFFAOYSA-N
Smile	N=C(NC(=N)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1
InChI	InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H16F3N5O
Molecular Weight	315.3
AlogP	2.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	84.23
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	22.0

Cross References

Resources	Reference
ChEMBL	CHEMBL4650733
DrugBank	DB17121
FDA SRS	4G3BUV6ZSK
PubChem	78092899
SureChEMBL	SCHEMBL15830992

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