6-N-(3-bromophenyl)-5-N-[(Z)-(4-nitrophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
Formula:C17H11N8O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-N-(3-bromophenyl)-5-N-[(Z)-(4-nitrophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is not a drug-like molecule.
| MolName | 6-N-(3-bromophenyl)-5-N-[(Z)-(4-nitrophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine |
| MolecularFormula | C17H11N8O3Br |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1)=O |
| InChI | InChI=1S/C17H11BrN8O3/c18-11-2-1-3-12(8-11)20-14-15(22-17-16(21-14)24-29-25-17)23-19-9-10-4-6-13(7-5-10)26(27)28/h1-9H,(H,20,21,24)(H,22,23,25) |
| InChIK | ZMKYFDJVWFGGPW-UHFFFAOYSA-N |
| TotalMolweight | 455.231 |
| Molweight | 455.231 |
| MonoisotopicMass | 454.013748 |
| CLogP | 5.3924 |
| CLogS | -6.81 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 302.09 |
| Relative PSA | 0.40663 |
| PolarSurfaceArea | 146.94 |
| Druglikeness | -3.5407 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-N-(3-bromophenyl)-5-N-[(Z)-(4-nitrophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine | 2 - 6-N-(3-bromophenyl)-5-N-[(Z)-(4-nitrophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
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