Q105265867

[object Object]
Name(4s)-6,7-dibromo-4-[(2-imino-1,3-dihydroimidazol-4-yl)methyl]-2h,3h,4h-pyrrolo[1,2-a]pyrazin-1-one
WikidataQ105265867
Mol. formulaC11H11Br2N5O
CAS registry number-
Mol. weight389.0454

Representations

Temporary LOTUS idLTS0088215
Name(4s)-6,7-dibromo-4-[(2-imino-1,3-dihydroimidazol-4-yl)methyl]-2h,3h,4h-pyrrolo[1,2-a]pyrazin-1-one
Canonical SMILESN=c1[nH]cc(C[C@H]2CNC(=O)c3cc(Br)c(Br)n32)[nH]1
2D SMILESN=c1[nH]cc(CC2CNC(=O)c3cc(Br)c(Br)n32)[nH]1
IUPAC name(4S)-6,7-dibromo-4-[(2-imino-2,3-dihydro-1H-imidazol-4-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
InChIInChI=1S/C11H11Br2N5O/c12-7-2-8-10(19)15-4-6(18(8)9(7)13)1-5-3-16-11(14)17-5/h2-3,6H,1,4H2,(H,15,19)(H3,14,16,17)/t6-/m0/s1
InChIKeyTWKBAJGOPXDKMJ-LURJTMIESA-N
Deep SMILEScould not be computed
Murcko Frameworkc1cc2n(c1)C(CNC2)CC3=CNCN3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Porifera  Agelasidae  Agelas  Agelas oroides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsHistidine alkaloidsImidazole alkaloids

Molecular Properties

Total atom number30
Heavy atom number19
Bond count21
Number of carbons11
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 0.92
Alogp2.66
Alogp27.06
Apol 39.0967
Bpol 19.5233
EccentricConnectivityIndexDescriptor 296
FmfDescriptor 0.7895
Fsp3 0.2727
FragmentComplexityDescriptor 682.08
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber675
Xlogp 3.502
ZagrebIndex 104
TopoPSA 89.46