(2-cyanophenyl)methyl 2-chloro-5-[5-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
Formula:C25H15N4O7Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(2-cyanophenyl)methyl 2-chloro-5-[5-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate is not a drug-like molecule.
| MolName | (2-cyanophenyl)methyl 2-chloro-5-[5-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate |
| MolecularFormula | C25H15N4O7Cl |
| Smiles | N#Cc1c(COC(c(cc(cc2)-c3ccc(/C=C/C(NC4=O)=NC(O)=C4[N+]([O-])=O)o3)c2Cl)=O)cccc1 |
| InChI | InChI=1S/C25H15ClN4O7/c26-19-8-5-14(11-18(19)25(33)36-13-16-4-2-1-3-15(16)12-27)20-9-6-17(37-20)7-10-21-28-23(31)22(30(34)35)24(32)29-21/h1-11H,13H2,(H2,28,29,31,32) |
| InChIK | ZETYGYXKCIYVBK-UHFFFAOYSA-N |
| TotalMolweight | 518.868 |
| Molweight | 518.868 |
| MonoisotopicMass | 518.062928 |
| CLogP | 2.6311 |
| CLogS | -8.451 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 379.23 |
| Relative PSA | 0.34343 |
| PolarSurfaceArea | 170.74 |
| Druglikeness | -5.6302 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2-cyanophenyl)methyl 2-chloro-5-[5-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate | 2 - (2-cyanophenyl)methyl 2-chloro-5-[5-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
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