1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]triazole-4-carboxamide

Formula:C20H16N10O3ClF Mutagenic:high Tumorigenic:low Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.

MolName	1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]triazole-4-carboxamide
MolecularFormula	C20H16N10O3ClF
Smiles	NC(c(cccc1)c1NCc1c(C(N/N=C\c(c(F)ccc2)c2Cl)=O)nnn1-c1nonc1N)=O
InChI	InChI=1S/C20H16ClFN10O3/c21-12-5-3-6-13(22)11(12)8-26-28-20(34)16-15(32(31-27-16)19-17(23)29-35-30-19)9-25-14-7-2-1-4-10(14)18(24)33/h1-8,25H,9H2,(H2,23,29)(H2,24,33)(H,28,34)
InChIK	AOZTXAJSGVWCFN-UHFFFAOYSA-N
TotalMolweight	498.865
Molweight	498.865
MonoisotopicMass	498.10794
CLogP	2.6086
CLogS	-3.974
H Acceptors	13
H Donors	4
TotalSurfaceArea	362.22
Relative PSA	0.43043
PolarSurfaceArea	192.23
Druglikeness	1.441
Mutagenic	high
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.45714
Fragments	1
Non HAtoms	35
NonCHAtoms	15
Electronegative Atoms	15
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	1
Amides	1
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	5
StereoCon

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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]triazole-4-carboxamide

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