3-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
Formula:C15H16N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is a drug-like molecule.
| MolName | 3-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione |
| MolecularFormula | C15H16N4O4 |
| Smiles | [O-][N+](c1ccc(/C=N\N(C(C2(CCCCC2)N2)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C15H16N4O4/c20-13-15(8-2-1-3-9-15)17-14(21)18(13)16-10-11-4-6-12(7-5-11)19(22)23/h4-7,10H,1-3,8-9H2,(H,17,21) |
| InChIK | VPHJSTZSGWMSDF-UHFFFAOYSA-N |
| TotalMolweight | 316.316 |
| Molweight | 316.316 |
| MonoisotopicMass | 316.117156 |
| CLogP | 1.2292 |
| CLogS | -4.196 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 231.16 |
| Relative PSA | 0.35915 |
| PolarSurfaceArea | 107.59 |
| Druglikeness | -3.5028 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione | 2 - 3-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
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