2-[3-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C22H23N7O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[3-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C22H23N7O3 |
| Smiles | OC(COc1cc(/C=N\Nc2nc(N3CCCC3)nc(Nc3ccccc3)n2)ccc1)=O |
| InChI | InChI=1S/C22H23N7O3/c30-19(31)15-32-18-10-6-7-16(13-18)14-23-28-21-25-20(24-17-8-2-1-3-9-17)26-22(27-21)29-11-4-5-12-29/h1-3,6-10,13-14H,4-5,11-12,15H2,(H,30,31)(H2,24,25,26,27,28) |
| InChIK | OJCSQXHLHADRFW-UHFFFAOYSA-N |
| TotalMolweight | 433.471 |
| Molweight | 433.471 |
| MonoisotopicMass | 433.186238 |
| CLogP | 4.8327 |
| CLogS | -5.428 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 336.44 |
| Relative PSA | 0.31813 |
| PolarSurfaceArea | 124.86 |
| Druglikeness | 3.9867 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[3-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[3-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
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