3-[5-[(Z)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C27H20N8O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[5-[(Z)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C27H20N8O5 |
| Smiles | [O-][N+](c(cc1)ccc1Nc1nc(N/N=C\c2ccc(-c3cc(C(O)=O)ccc3)o2)nc(Nc2ccccc2)n1)=O |
| InChI | InChI=1S/C27H20N8O5/c36-24(37)18-6-4-5-17(15-18)23-14-13-22(40-23)16-28-34-27-32-25(29-19-7-2-1-3-8-19)31-26(33-27)30-20-9-11-21(12-10-20)35(38)39/h1-16H,(H,36,37)(H3,29,30,31,32,33,34) |
| InChIK | MKPZMILRBUICGV-UHFFFAOYSA-N |
| TotalMolweight | 536.507 |
| Molweight | 536.507 |
| MonoisotopicMass | 536.155667 |
| CLogP | 6.3145 |
| CLogS | -8.424 |
| H Acceptors | 13 |
| H Donors | 4 |
| TotalSurfaceArea | 405.18 |
| Relative PSA | 0.3689 |
| PolarSurfaceArea | 183.38 |
| Druglikeness | -0.69145 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.525 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 3-[5-[(Z)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
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