(E)-N-benzyl-4-oxo-4-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]but-2-enamide
Formula:C21H22N6O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-N-benzyl-4-oxo-4-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]but-2-enamide is a drug-like molecule.
| MolName | (E)-N-benzyl-4-oxo-4-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]but-2-enamide |
| MolecularFormula | C21H22N6O4 |
| Smiles | O=C(/C=C/C(N1CC(COn2nnc3cccnc23)OCC1)=O)NCc1ccccc1 |
| InChI | InChI=1S/C21H22N6O4/c28-19(23-13-16-5-2-1-3-6-16)8-9-20(29)26-11-12-30-17(14-26)15-31-27-21-18(24-25-27)7-4-10-22-21/h1-10,17H,11-15H2,(H,23,28)/t17-/m1/s1 |
| InChIK | UEAPLUKPIFMXKX-QGZVFWFLSA-N |
| TotalMolweight | 422.444 |
| Molweight | 422.444 |
| MonoisotopicMass | 422.170254 |
| CLogP | 1.0672 |
| CLogS | -3.656 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 324.66 |
| Relative PSA | 0.31069 |
| PolarSurfaceArea | 111.47 |
| Druglikeness | -0.22987 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon | racemate |
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1 - (E)-N-benzyl-4-oxo-4-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]but-2-enamide | 2 - (E)-N-benzyl-4-oxo-4-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]but-2-enamide
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