(3Z)-3-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]propane-1,2-diol
Formula:C17H23N7O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(3Z)-3-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]propane-1,2-diol is a drug-like molecule.
| MolName | (3Z)-3-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]propane-1,2-diol |
| MolecularFormula | C17H23N7O2 |
| Smiles | OCC(/C=N\Nc1nc(N2CCCCC2)nc(Nc2ccccc2)n1)O |
| InChI | InChI=1S/C17H23N7O2/c25-12-14(26)11-18-23-16-20-15(19-13-7-3-1-4-8-13)21-17(22-16)24-9-5-2-6-10-24/h1,3-4,7-8,11,14,25-26H,2,5-6,9-10,12H2,(H2,19,20,21,22,23)/b18-11-/t14-/m1/s1 |
| InChIK | RHHNGRWEZKGGCN-JVVDOCDTSA-N |
| TotalMolweight | 357.417 |
| Molweight | 357.417 |
| MonoisotopicMass | 357.191323 |
| CLogP | 3.3771 |
| CLogS | -4.021 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 281.54 |
| Relative PSA | 0.34485 |
| PolarSurfaceArea | 118.79 |
| Druglikeness | 2.4866 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon | racemate |
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1 - (3Z)-3-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]propane-1,2-diol | 2 - (3Z)-3-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]propane-1,2-diol
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