2-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
Formula:C20H16N8O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-N-[(Z)-(5-nitrofuran-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-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine |
| MolecularFormula | C20H16N8O3 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1)=O |
| InChI | InChI=1S/C20H16N8O3/c29-28(30)17-12-11-16(31-17)13-21-27-20-25-18(22-14-7-3-1-4-8-14)24-19(26-20)23-15-9-5-2-6-10-15/h1-13H,(H3,22,23,24,25,26,27) |
| InChIK | IZQJOMLNSLCKJZ-UHFFFAOYSA-N |
| TotalMolweight | 416.4 |
| Molweight | 416.4 |
| MonoisotopicMass | 416.134537 |
| CLogP | 5.4306 |
| CLogS | -7.158 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 321.32 |
| Relative PSA | 0.38382 |
| PolarSurfaceArea | 146.08 |
| Druglikeness | 1.1058 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 11 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine | 2 - 2-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
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