ISDA: 7GAP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KCC

IUPAC Name: N-methylquinoxalin-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2nccnc2c1

InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H

InChI Key: XSCHRSMBECNVNS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H9 N3

Molecular weight: 159.188

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-methylquinoxalin-2-amine
OpenEye OEToolkits	2.0.7	~{N}-methylquinoxalin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNc1cnc2ccccc2n1
InChI	InChI	1.06	InChI=1S/C9H9N3/c1-10-9-6-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,10,12)
InChIKey	InChI	1.06	ILHBRNLXKVETML-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1cnc2ccccc2n1
SMILES	CACTVS	3.385	CNc1cnc2ccccc2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNc1cnc2ccccc2n1
SMILES	OpenEye OEToolkits	2.0.7	CNc1cnc2ccccc2n1

Chemical Database Mapping

Database	Reference ID
PubChem	351423
SureChEMBL	5780177