[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-iodobenzoate
Formula:C25H26N7O4I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-iodobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-iodobenzoate |
| MolecularFormula | C25H26N7O4I |
| Smiles | O=C(c1cccc(I)c1)Oc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 |
| InChI | InChI=1S/C25H26IN7O4/c26-20-3-1-2-19(16-20)22(34)37-21-6-4-18(5-7-21)17-27-31-23-28-24(32-8-12-35-13-9-32)30-25(29-23)33-10-14-36-15-11-33/h1-7,16-17H,8-15H2,(H,28,29,30,31) |
| InChIK | JWMUEPIAPBPOMF-UHFFFAOYSA-N |
| TotalMolweight | 615.426 |
| Molweight | 615.426 |
| MonoisotopicMass | 615.109101 |
| CLogP | 5.4681 |
| CLogS | -6.027 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 402.99 |
| Relative PSA | 0.26308 |
| PolarSurfaceArea | 114.3 |
| Druglikeness | 3.4645 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 11 |
| Symmetricatoms | 12 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-iodobenzoate | 2 - [4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-iodobenzoate
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