(6Z)-2-cyclohexyl-6-(furan-2-ylmethylidene)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C16H16N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(6Z)-2-cyclohexyl-6-(furan-2-ylmethylidene)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-2-cyclohexyl-6-(furan-2-ylmethylidene)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C16H16N4O2S |
| Smiles | N=C(/C1=C/c2ccco2)N2N=C(C3CCCCC3)SC2=NC1=O |
| InChI | InChI=1S/C16H16N4O2S/c17-13-12(9-11-7-4-8-22-11)14(21)18-16-20(13)19-15(23-16)10-5-2-1-3-6-10/h4,7-10,17H,1-3,5-6H2 |
| InChIK | BMXODUFCUHBECS-UHFFFAOYSA-N |
| TotalMolweight | 328.395 |
| Molweight | 328.395 |
| MonoisotopicMass | 328.099396 |
| CLogP | 1.093 |
| CLogS | -2.844 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 240.25 |
| Relative PSA | 0.36133 |
| PolarSurfaceArea | 107.32 |
| Druglikeness | -0.14916 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-2-cyclohexyl-6-(furan-2-ylmethylidene)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-cyclohexyl-6-(furan-2-ylmethylidene)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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