3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
Formula:C16H16N4O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is a drug-like molecule.
| MolName | 3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione |
| MolecularFormula | C16H16N4O6 |
| Smiles | [O-][N+](c1c(/C=N\N(C(C2(CCCCC2)N2)=O)C2=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C16H16N4O6/c21-14-16(4-2-1-3-5-16)18-15(22)19(14)17-8-10-6-12-13(26-9-25-12)7-11(10)20(23)24/h6-8H,1-5,9H2,(H,18,22) |
| InChIK | LRRKODJWUQVKDQ-UHFFFAOYSA-N |
| TotalMolweight | 360.325 |
| Molweight | 360.325 |
| MonoisotopicMass | 360.106986 |
| CLogP | 1.3406 |
| CLogS | -4.907 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 251.42 |
| Relative PSA | 0.40975 |
| PolarSurfaceArea | 126.05 |
| Druglikeness | -3.5655 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione | 2 - 3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off