[4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
Formula:C23H25N7O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C23H25N7O4 |
| Smiles | O=C(c1ccco1)Oc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCCC3)n2)cc1 |
| InChI | InChI=1S/C23H25N7O4/c31-20(19-4-3-13-33-19)34-18-7-5-17(6-8-18)16-24-28-21-25-22(29-9-1-2-10-29)27-23(26-21)30-11-14-32-15-12-30/h3-8,13,16H,1-2,9-12,14-15H2,(H,25,26,27,28) |
| InChIK | MMIUGIRKHLWBKI-UHFFFAOYSA-N |
| TotalMolweight | 463.497 |
| Molweight | 463.497 |
| MonoisotopicMass | 463.196803 |
| CLogP | 5.0417 |
| CLogS | -5.312 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 356.4 |
| Relative PSA | 0.30901 |
| PolarSurfaceArea | 118.21 |
| Druglikeness | 3.0454 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - [4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate | 2 - [4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
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