6-N-(4-iodophenyl)-5-N-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
Formula:C22H20N9O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-N-(4-iodophenyl)-5-N-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)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)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine |
| MolecularFormula | C22H20N9O3I |
| Smiles | [O-][N+](c(cc(/C=N\Nc1nc2nonc2nc1Nc(cc1)ccc1I)cc1)c1N1CCCCC1)=O |
| InChI | InChI=1S/C22H20IN9O3/c23-15-5-7-16(8-6-15)25-19-20(27-22-21(26-19)29-35-30-22)28-24-13-14-4-9-17(18(12-14)32(33)34)31-10-2-1-3-11-31/h4-9,12-13H,1-3,10-11H2,(H,25,26,29)(H,27,28,30) |
| InChIK | IXKITQQJDKQWMZ-UHFFFAOYSA-N |
| TotalMolweight | 585.361 |
| Molweight | 585.361 |
| MonoisotopicMass | 585.073384 |
| CLogP | 5.9373 |
| CLogS | -7.984 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 375.34 |
| Relative PSA | 0.33673 |
| PolarSurfaceArea | 150.18 |
| Druglikeness | -1.1383 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-N-(4-iodophenyl)-5-N-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine | 2 - 6-N-(4-iodophenyl)-5-N-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
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