(6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C22H18N6O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C22H18N6O6S |
| Smiles | N=C(/C1=C/c2ccc(-c3cc([N+]([O-])=O)ccc3)o2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C22H18N6O6S/c23-20-16(11-15-4-5-17(34-15)13-2-1-3-14(10-13)28(31)32)21(30)24-22-27(20)25-18(35-22)12-19(29)26-6-8-33-9-7-26/h1-5,10-11,23H,6-9,12H2 |
| InChIK | BVUDOHAXVORKLL-UHFFFAOYSA-N |
| TotalMolweight | 494.487 |
| Molweight | 494.487 |
| MonoisotopicMass | 494.100854 |
| CLogP | 0.5272 |
| CLogS | -3.198 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 349.23 |
| Relative PSA | 0.41182 |
| PolarSurfaceArea | 182.68 |
| Druglikeness | 2.277 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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