6-nitro-2-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione
Formula:C23H12N6O6S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
6-nitro-2-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione is not a drug-like molecule.
| MolName | 6-nitro-2-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C23H12N6O6S |
| Smiles | [O-][N+](c(c1cccc(C(N2N=Cc(cc3)cc([N+]([O-])=O)c3Sc3ncccn3)=O)c11)ccc1C2=O)=O |
| InChI | InChI=1S/C23H12N6O6S/c30-21-15-4-1-3-14-17(28(32)33)7-6-16(20(14)15)22(31)27(21)26-12-13-5-8-19(18(11-13)29(34)35)36-23-24-9-2-10-25-23/h1-12H |
| InChIK | JTRIVBYANZUHEF-UHFFFAOYSA-N |
| TotalMolweight | 500.45 |
| Molweight | 500.45 |
| MonoisotopicMass | 500.053904 |
| CLogP | 2.5029 |
| CLogS | -6.659 |
| H Acceptors | 12 |
| TotalSurfaceArea | 346.79 |
| Relative PSA | 0.40777 |
| PolarSurfaceArea | 192.46 |
| Druglikeness | -1.1292 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 6-nitro-2-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione | 2 - 6-nitro-2-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off