[1-[4-[4-[amino(nitroso)methylidene]pyridin-1-yl]but-2-ynyl]pyridin-4-ylidene]-nitrosomethanamine
Formula:C16H16N6O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[1-[4-[4-[amino(nitroso)methylidene]pyridin-1-yl]but-2-ynyl]pyridin-4-ylidene]-nitrosomethanamine is a drug-like molecule.
| MolName | [1-[4-[4-[amino(nitroso)methylidene]pyridin-1-yl]but-2-ynyl]pyridin-4-ylidene]-nitrosomethanamine |
| MolecularFormula | C16H16N6O2 |
| Smiles | NC(N=O)=C1C=CN(CC#CCN(C=C2)C=CC2=C(N)N=O)C=C1 |
| InChI | InChI=1S/C16H16N6O2/c17-15(19-23)13-3-9-21(10-4-13)7-1-2-8-22-11-5-14(6-12-22)16(18)20-24/h3-6,9-12H,7-8,17-18H2 |
| InChIK | DYFHCGHHCNPAAA-UHFFFAOYSA-N |
| TotalMolweight | 324.343 |
| Molweight | 324.343 |
| MonoisotopicMass | 324.133474 |
| CLogP | -1.5168 |
| CLogS | -6.318 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 268.9 |
| Relative PSA | 0.32257 |
| PolarSurfaceArea | 117.38 |
| Druglikeness | -2.5434 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | nitroso |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 4 |
| Symmetricatoms | 14 |
| BasicNitrogens | 4 |
| StereoCon |
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1 - [1-[4-[4-[amino(nitroso)methylidene]pyridin-1-yl]but-2-ynyl]pyridin-4-ylidene]-nitrosomethanamine | 2 - [1-[4-[4-[amino(nitroso)methylidene]pyridin-1-yl]but-2-ynyl]pyridin-4-ylidene]-nitrosomethanamine
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