6-N-(4-iodophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
Formula:C18H11N8O5I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-N-(4-iodophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is not a drug-like molecule.
| MolName | 6-N-(4-iodophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine |
| MolecularFormula | C18H11N8O5I |
| Smiles | [O-][N+](c1c(/C=N\Nc2nc3nonc3nc2Nc(cc2)ccc2I)cc2OCOc2c1)=O |
| InChI | InChI=1S/C18H11IN8O5/c19-10-1-3-11(4-2-10)21-15-16(23-18-17(22-15)25-32-26-18)24-20-7-9-5-13-14(31-8-30-13)6-12(9)27(28)29/h1-7H,8H2,(H,21,22,25)(H,23,24,26) |
| InChIK | ORCHMJLESGFYHP-UHFFFAOYSA-N |
| TotalMolweight | 546.236 |
| Molweight | 546.236 |
| MonoisotopicMass | 545.989715 |
| CLogP | 5.2157 |
| CLogS | -7.703 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 330 |
| Relative PSA | 0.43285 |
| PolarSurfaceArea | 165.4 |
| Druglikeness | -1.4252 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-N-(4-iodophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine | 2 - 6-N-(4-iodophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
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