EcoDrugPlus


Synonyms	HTS-09836 NB001 Nb-001
Status
Molecule Category	Free-form
UNII	J89QT81NBQ
EPA CompTox	DTXSID30384648

Synonyms

HTS-09836

NB001

Nb-001

Status

Molecule Category

Free-form

UNII

J89QT81NBQ

EPA CompTox

DTXSID30384648


InChI Key	CVPTTZZCRDVGSU-UHFFFAOYSA-N
Smiles	Nc1ncnc2c1ncn2CCNCCCCCO
InChI	InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)

InChI Key

CVPTTZZCRDVGSU-UHFFFAOYSA-N

Smiles

Nc1ncnc2c1ncn2CCNCCCCCO

InChI

InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)

Property Name	Value
Molecular Formula	C12H20N6O
Molecular Weight	264.33
AlogP	0.16
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	101.88
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H20N6O

Molecular Weight

264.33

AlogP

0.16

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

101.88

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

19.0

Resources	Reference
ChEMBL	CHEMBL4297305
DrugBank	DB12716
FDA SRS	J89QT81NBQ
PubChem	2815031
SureChEMBL	SCHEMBL13697544
ZINC	ZINC000004334664

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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

NB-001

Structure

Physicochemical Descriptors

Cross References