N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
Formula:C16H20N8O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine |
| MolecularFormula | C16H20N8O3 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1)=O |
| InChI | InChI=1S/C16H20N8O3/c25-24(26)13-6-5-12(27-13)11-17-21-14-18-15(22-7-1-2-8-22)20-16(19-14)23-9-3-4-10-23/h5-6,11H,1-4,7-10H2,(H,18,19,20,21) |
| InChIK | SKUFHMTWCCQOFP-UHFFFAOYSA-N |
| TotalMolweight | 372.388 |
| Molweight | 372.388 |
| MonoisotopicMass | 372.165837 |
| CLogP | 3.3518 |
| CLogS | -5.446 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 282.56 |
| Relative PSA | 0.38049 |
| PolarSurfaceArea | 128.5 |
| Druglikeness | 2.214 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 9 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine | 2 - N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
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