ISDA: 8QVA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WZ9

IUPAC Name: 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ccccc2n1Cc1ccccc1

InChI: InChI=1S/C14H12N2O/c17-14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)

InChI Key: AUGPRLHZAOPVIR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H13 N3 O

Molecular weight: 239.273

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13N3O/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,18)
InChIKey	InChI	1.06	RSMYBWVNPVYYCQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cccc2N(Cc3ccccc3)C(=O)Nc12
SMILES	CACTVS	3.385	Nc1cccc2N(Cc3ccccc3)C(=O)Nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2c3cccc(c3NC2=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2c3cccc(c3NC2=O)N