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

Formula:C22H20N10O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]triazole-4-carboxamide
MolecularFormulaC22H20N10O4
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2[N+]([O-])=O)=O)c1CN(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)
InChIKUIYPFWJSQWZIAI-UHFFFAOYSA-N
TotalMolweight488.467
Molweight488.467
MonoisotopicMass488.1669
CLogP1.0381
CLogS-3.098
H Acceptors14
H Donors2
TotalSurfaceArea364.47
Relative PSA0.41186
PolarSurfaceArea186.17
Druglikeness-1.6606
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.52778
Fragments1
Non HAtoms36
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms6
Symmetricatoms2
Amines1
AlkylAmines1
Aromatic Nitrogens5
BasicNitrogens1
AcidicOxygens1
StereoCon

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