4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C20H19N9O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C20H19N9O4 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(Nc(cc3)ccc3[N+]([O-])=O)nc(N3CCCC3)n2)cc1)=O |
| InChI | InChI=1S/C20H19N9O4/c30-28(31)16-7-3-14(4-8-16)13-21-26-19-23-18(24-20(25-19)27-11-1-2-12-27)22-15-5-9-17(10-6-15)29(32)33/h3-10,13H,1-2,11-12H2,(H2,22,23,24,25,26) |
| InChIK | YPRFRYNIXRYWLR-UHFFFAOYSA-N |
| TotalMolweight | 449.43 |
| Molweight | 449.43 |
| MonoisotopicMass | 449.156001 |
| CLogP | 3.9295 |
| CLogS | -6.555 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 335.92 |
| Relative PSA | 0.39215 |
| PolarSurfaceArea | 169.97 |
| Druglikeness | -0.9635 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
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