EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	64B3O0RD7N
EPA CompTox	DTXSID00879834

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

64B3O0RD7N

EPA CompTox

DTXSID00879834


InChI Key	IDBIFFKSXLYUOT-UHFFFAOYSA-N
Smiles	[H]/N=C(/CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)CN=C(N)N)N
InChI	InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)

InChI Key

IDBIFFKSXLYUOT-UHFFFAOYSA-N

Smiles

[H]/N=C(/CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)CN=C(N)N)N

InChI

InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)

Property Name	Value
Molecular Formula	C18H26N10O3
Molecular Weight	430.22
AlogP	-0.26
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	9.0
Polar Surface Area	212.42
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C18H26N10O3

Molecular Weight

430.22

AlogP

-0.26

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

9.0

Polar Surface Area

212.42

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	1438-30-8
NORMAN SUSDAT
FDA SRS	64B3O0RD7N
PubChem	4461
ChemSpider	4306.0

Resources

Reference

CAS NUMBER

1438-30-8

NORMAN SUSDAT

FDA SRS

64B3O0RD7N

PubChem

4461

ChemSpider

4306.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

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