2-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
Formula:C24H20N8O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine |
| MolecularFormula | C24H20N8O2 |
| Smiles | [O-][N+](c1cc(/C=C/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1)=O |
| InChI | InChI=1S/C24H20N8O2/c33-32(34)21-15-7-9-18(17-21)10-8-16-25-31-24-29-22(26-19-11-3-1-4-12-19)28-23(30-24)27-20-13-5-2-6-14-20/h1-17H,(H3,26,27,28,29,30,31) |
| InChIK | YTVVIBHKUDGXEL-UHFFFAOYSA-N |
| TotalMolweight | 452.477 |
| Molweight | 452.477 |
| MonoisotopicMass | 452.170922 |
| CLogP | 5.9088 |
| CLogS | -7.243 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 358.13 |
| Relative PSA | 0.30497 |
| PolarSurfaceArea | 132.94 |
| Druglikeness | -2.8984 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 11 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine | 2 - 2-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
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