6-N-(4-iodophenyl)-5-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
Formula:C21H18N9O4I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-N-(4-iodophenyl)-5-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)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)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine |
| MolecularFormula | C21H18N9O4I |
| Smiles | [O-][N+](c(cc(/C=N\Nc1nc2nonc2nc1Nc(cc1)ccc1I)cc1)c1N1CCOCC1)=O |
| InChI | InChI=1S/C21H18IN9O4/c22-14-2-4-15(5-3-14)24-18-19(26-21-20(25-18)28-35-29-21)27-23-12-13-1-6-16(17(11-13)31(32)33)30-7-9-34-10-8-30/h1-6,11-12H,7-10H2,(H,24,25,28)(H,26,27,29) |
| InChIK | BWGNHDWBVDIABW-UHFFFAOYSA-N |
| TotalMolweight | 587.333 |
| Molweight | 587.333 |
| MonoisotopicMass | 587.052649 |
| CLogP | 4.7733 |
| CLogS | -7.095 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 371.58 |
| Relative PSA | 0.36705 |
| PolarSurfaceArea | 159.41 |
| Druglikeness | -0.39877 |
| 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 | 14 |
| Electronegative Atoms | 14 |
| 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)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine | 2 - 6-N-(4-iodophenyl)-5-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off