(6Z)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C16H14N5O4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C16H14N5O4BrS |
| Smiles | N=C(/C1=C/c(o2)ccc2Br)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C16H14BrN5O4S/c17-11-2-1-9(26-11)7-10-14(18)22-16(19-15(10)24)27-12(20-22)8-13(23)21-3-5-25-6-4-21/h1-2,7,18H,3-6,8H2 |
| InChIK | CDGULQBUSBRXMX-UHFFFAOYSA-N |
| TotalMolweight | 452.288 |
| Molweight | 452.288 |
| MonoisotopicMass | 450.994986 |
| CLogP | -0.0612 |
| CLogS | -1.557 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 284.43 |
| Relative PSA | 0.39869 |
| PolarSurfaceArea | 136.86 |
| Druglikeness | 3.9592 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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