[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Formula:C25H25N9O8
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C25H25N9O8 |
| Smiles | [O-][N+](c1cc(C(Oc2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C25H25N9O8/c35-22(18-13-19(33(36)37)15-20(14-18)34(38)39)42-21-3-1-17(2-4-21)16-26-30-23-27-24(31-5-9-40-10-6-31)29-25(28-23)32-7-11-41-12-8-32/h1-4,13-16H,5-12H2,(H,27,28,29,30) |
| InChIK | SGVTUKBGAQRIIV-UHFFFAOYSA-N |
| TotalMolweight | 579.529 |
| Molweight | 579.529 |
| MonoisotopicMass | 579.182611 |
| CLogP | 2.6766 |
| CLogS | -5.931 |
| H Acceptors | 17 |
| H Donors | 1 |
| TotalSurfaceArea | 424.05 |
| Relative PSA | 0.39349 |
| PolarSurfaceArea | 205.94 |
| Druglikeness | -2.0333 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 17 |
| Electronegative Atoms | 17 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 17 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate | 2 - [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
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