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

Formula:C22H21N10O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)triazole-4-carboxamide
MolecularFormulaC22H21N10O4
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2[N+]([O-])=O)=O)c1C[NH+](CC1)Cc2c1cccc2
InChIInChI=1S/C22H20N10O4/c23-20-21(28-36-27-20)31-18(13-30-10-9-15-3-1-2-4-16(15)12-30)19(25-29-31)22(33)26-24-11-14-5-7-17(8-6-14)32(34)35/h1-8,11H,9-10,12-13H2,(H2,23,27)(H,26,33)/p+1
InChIKUIYPFWJSQWZIAI-UHFFFAOYSA-O
TotalMolweight489.475
Molweight489.475
MonoisotopicMass489.174725
CLogP1.1697
CLogS-3.098
H Acceptors14
H Donors3
TotalSurfaceArea378.51
Relative PSA0.43367
PolarSurfaceArea187.37
Druglikeness-3.1715
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.52778
Fragments1
Non HAtoms36
NonCHAtoms14
Electronegative Atoms14
StereoCenters1
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms6
Symmetricatoms2
Amines1
AlkylAmines1
Aromatic Nitrogens5
BasicNitrogens1
AcidicOxygens1
StereoConracemate

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