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

Formula:C22H20N9O2Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-bromophenyl)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)-(3-bromophenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
MolecularFormula	C22H20N9O2Br
Smiles	Nc1nonc1-n1nnc(C(N/N=C\c2cccc(Br)c2)=O)c1CN(CCC1)c2c1cccc2
InChI	InChI=1S/C22H20BrN9O2/c23-16-8-3-5-14(11-16)12-25-27-22(33)19-18(32(30-26-19)21-20(24)28-34-29-21)13-31-10-4-7-15-6-1-2-9-17(15)31/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H2,24,28)(H,27,33)
InChIK	OKNLHJIBANXATM-UHFFFAOYSA-N
TotalMolweight	522.366
Molweight	522.366
MonoisotopicMass	521.092332
CLogP	4.2685
CLogS	-4.264
H Acceptors	11
H Donors	2
TotalSurfaceArea	359.43
Relative PSA	0.333
PolarSurfaceArea	140.35
Druglikeness	0.69477
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.47059
Fragments	1
Non HAtoms	34
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	22
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)-(3-bromophenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide

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