EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9HPD98OUWN

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9HPD98OUWN


InChI Key	VNIOQSAWKLOGLY-UHFFFAOYSA-N
Smiles	Cc1oc(Cn2c(NC3CCNCC3)nc4cccnc24)cc1
InChI	InChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21)

InChI Key

VNIOQSAWKLOGLY-UHFFFAOYSA-N

Smiles

Cc1oc(Cn2c(NC3CCNCC3)nc4cccnc24)cc1

InChI

InChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21)

Property Name	Value
Molecular Formula	C17H21N5O1
Molecular Weight	311.17
AlogP	1.97
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	71.14
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H21N5O1

Molecular Weight

311.17

AlogP

1.97

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

71.14

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	110588-56-2
NORMAN SUSDAT
FDA SRS	9HPD98OUWN

Resources

Reference

CAS NUMBER

110588-56-2

NORMAN SUSDAT

FDA SRS

9HPD98OUWN

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

NOBERASTINE

Structure

Physicochemical Descriptors

Cross References