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

Formula:C20H17N11O5 Mutagenic:high Tumorigenic:low Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2-nitrophenyl)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-nitrophenyl)methylideneamino]triazole-4-carboxamide
MolecularFormula	C20H17N11O5
Smiles	NC(c(cccc1)c1NCc1c(C(N/N=C\c(cccc2)c2[N+]([O-])=O)=O)nnn1-c1nonc1N)=O
InChI	InChI=1S/C20H17N11O5/c21-17-19(28-36-27-17)30-15(10-23-13-7-3-2-6-12(13)18(22)32)16(25-29-30)20(33)26-24-9-11-5-1-4-8-14(11)31(34)35/h1-9,23H,10H2,(H2,21,27)(H2,22,32)(H,26,33)
InChIK	UJLQNPOUUAOHAG-UHFFFAOYSA-N
TotalMolweight	491.427
Molweight	491.427
MonoisotopicMass	491.141414
CLogP	0.9802
CLogS	-3.384
H Acceptors	16
H Donors	4
TotalSurfaceArea	364.12
Relative PSA	0.51173
PolarSurfaceArea	238.05
Druglikeness	-2.3124
Mutagenic	high
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.44444
Fragments	1
Non HAtoms	36
NonCHAtoms	16
Electronegative Atoms	16
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	2
Amides	1
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	5
AcidicOxygens	1
StereoCon

Click to Load Molecule:

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

Request More Details | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]triazole-4-carboxamide

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments