ISDA: 3C2Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: S60

IUPAC Name: 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]cnc2cc3nc[nH]c3cc12

InChI: InChI=1S/C9H6N4O/c14-9-5-1-7-8(12-3-11-7)2-6(5)10-4-13-9/h1-4H,(H,11,12)(H,10,13,14)

InChI Key: ZLJSWBSUEOZJDB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H9 N5 O

Molecular weight: 215.211

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits	1.5.0	6-amino-2-methyl-1,7-dihydropyrimido[6,5-f]benzimidazol-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c3c(N=C(N)N1)cc2nc(nc2c3)C
SMILES_CANONICAL	CACTVS	3.341	Cc1[nH]c2cc3C(=O)NC(=Nc3cc2n1)N
SMILES	CACTVS	3.341	Cc1[nH]c2cc3C(=O)NC(=Nc3cc2n1)N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N
SMILES	OpenEye OEToolkits	1.5.0	Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N
InChI	InChI	1.03	InChI=1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)
InChIKey	InChI	1.03	PLJNUNPYZVVIRA-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB08511
PubChem	135566422