N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
Formula:C19H22N8O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine |
| MolecularFormula | C19H22N8O4 |
| Smiles | [O-][N+](c1c(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc2OCOc2c1)=O |
| InChI | InChI=1S/C19H22N8O4/c28-27(29)14-10-16-15(30-12-31-16)9-13(14)11-20-24-17-21-18(25-5-1-2-6-25)23-19(22-17)26-7-3-4-8-26/h9-11H,1-8,12H2,(H,21,22,23,24) |
| InChIK | QNTUDZNWHLSFJH-UHFFFAOYSA-N |
| TotalMolweight | 426.436 |
| Molweight | 426.436 |
| MonoisotopicMass | 426.176402 |
| CLogP | 3.9231 |
| CLogS | -5.95 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 313.13 |
| Relative PSA | 0.36215 |
| PolarSurfaceArea | 133.82 |
| Druglikeness | -1.2843 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 9 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
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