2-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
Formula:C26H20N8O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine |
| MolecularFormula | C26H20N8O3 |
| Smiles | [O-][N+](c1cc(-c2ccc(/C=N\Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)ccc1)=O |
| InChI | InChI=1S/C26H20N8O3/c35-34(36)21-13-7-8-18(16-21)23-15-14-22(37-23)17-27-33-26-31-24(28-19-9-3-1-4-10-19)30-25(32-26)29-20-11-5-2-6-12-20/h1-17H,(H3,28,29,30,31,32,33) |
| InChIK | DDSFWWZEZGRNFR-UHFFFAOYSA-N |
| TotalMolweight | 492.498 |
| Molweight | 492.498 |
| MonoisotopicMass | 492.165837 |
| CLogP | 6.8294 |
| CLogS | -8.411 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 381.08 |
| Relative PSA | 0.32363 |
| PolarSurfaceArea | 146.08 |
| Druglikeness | -0.62811 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 1 |
| Symmetricatoms | 11 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine | 2 - 2-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
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