3-[5-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C23H25N7O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[5-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[5-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C23H25N7O4 |
| Smiles | OC(c1cc(-c2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCCC4)n3)o2)ccc1)=O |
| InChI | InChI=1S/C23H25N7O4/c31-20(32)17-5-3-4-16(14-17)19-7-6-18(34-19)15-24-28-21-25-22(29-8-1-2-9-29)27-23(26-21)30-10-12-33-13-11-30/h3-7,14-15H,1-2,8-13H2,(H,31,32)(H,25,26,27,28) |
| InChIK | WMFALQMMXHUNHD-UHFFFAOYSA-N |
| TotalMolweight | 463.497 |
| Molweight | 463.497 |
| MonoisotopicMass | 463.196803 |
| CLogP | 4.3353 |
| CLogS | -5.633 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 352.75 |
| Relative PSA | 0.32099 |
| PolarSurfaceArea | 129.21 |
| Druglikeness | 4.7668 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[5-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off