ISDA: 9U8B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENQ

IUPAC Name: 4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)nc(-c1cnon1)n2Cc1ccncc1

InChI: InChI=1S/C15H11N5O/c1-2-4-14-12(3-1)18-15(13-9-17-21-19-13)20(14)10-11-5-7-16-8-6-11/h1-9H,10H2

InChI Key: BNPJOAYRALHOGA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H12 N6 O

Molecular weight: 292.295

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H12N6O/c16-14-13(19-22-20-14)15-18-11-3-1-2-4-12(11)21(15)9-10-5-7-17-8-6-10/h1-8H,9H2,(H2,16,20)
InChIKey	InChI	1.06	LXADAVBNVFYEBW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nonc1c2nc3ccccc3n2Cc4ccncc4
SMILES	CACTVS	3.385	Nc1nonc1c2nc3ccccc3n2Cc4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(n2Cc3ccncc3)c4c(non4)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(n2Cc3ccncc3)c4c(non4)N

Chemical Database Mapping

Database	Reference ID
PubChem	723233
ZINC	ZINC000000128142