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1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carboxamide

Formula:C16H14N9O2BrS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)triazole-4-carboxamide
MolecularFormulaC16H14N9O2BrS2
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2Br)=O)c1CSC1=NCCS1
InChIInChI=1S/C16H14BrN9O2S2/c17-10-3-1-9(2-4-10)7-20-22-15(27)12-11(8-30-16-19-5-6-29-16)26(25-21-12)14-13(18)23-28-24-14/h1-4,7H,5-6,8H2,(H2,18,23)(H,22,27)
InChIKJMNMGSZGHDKKOM-UHFFFAOYSA-N
TotalMolweight508.384
Molweight508.384
MonoisotopicMass506.989522
CLogP3.8104
CLogS-4.257
H Acceptors11
H Donors2
TotalSurfaceArea333.56
Relative PSA0.48756
PolarSurfaceArea200.07
Druglikeness0.86548
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.53333
Fragments1
Non HAtoms30
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond7
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms16
Sp3Atoms5
Symmetricatoms2
Aromatic Nitrogens5
StereoCon

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