1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide

Formula:C20H18N9O2BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.

MolName	1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
MolecularFormula	C20H18N9O2BrS
Smiles	Nc1nonc1-n1nnc(C(N/N=C\c(s2)ccc2Br)=O)c1CN(CCC1)c2c1cccc2
InChI	InChI=1S/C20H18BrN9O2S/c21-16-8-7-13(33-16)10-23-25-20(31)17-15(30(28-24-17)19-18(22)26-32-27-19)11-29-9-3-5-12-4-1-2-6-14(12)29/h1-2,4,6-8,10H,3,5,9,11H2,(H2,22,26)(H,25,31)
InChIK	GVNBHSDKBWTNBQ-UHFFFAOYSA-N
TotalMolweight	528.394
Molweight	528.394
MonoisotopicMass	527.048752
CLogP	4.3398
CLogS	-4.291
H Acceptors	11
H Donors	2
TotalSurfaceArea	355.37
Relative PSA	0.3941
PolarSurfaceArea	168.59
Druglikeness	0.059563
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.48485
Fragments	1
Non HAtoms	33
NonCHAtoms	13
Electronegative Atoms	13
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	21
Sp3Atoms	5
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	5
StereoCon

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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide

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