(5Z)-3-[(4-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
Formula:C21H20N4O4
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(5Z)-3-[(4-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-3-[(4-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione |
| MolecularFormula | C21H20N4O4 |
| Smiles | [O-][N+](c1ccc(CN(C(/C(/N2)=C/c(cc3)ccc3N3CCCC3)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C21H20N4O4/c26-20-19(13-15-3-7-17(8-4-15)23-11-1-2-12-23)22-21(27)24(20)14-16-5-9-18(10-6-16)25(28)29/h3-10,13H,1-2,11-12,14H2,(H,22,27) |
| InChIK | FXCFZXZADZKRCD-UHFFFAOYSA-N |
| TotalMolweight | 392.414 |
| Molweight | 392.414 |
| MonoisotopicMass | 392.148456 |
| CLogP | 2.1087 |
| CLogS | -4.879 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 290.76 |
| Relative PSA | 0.25815 |
| PolarSurfaceArea | 98.47 |
| Druglikeness | -0.11478 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! 5-methylene-imidazolidine-2,4-dione |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-3-[(4-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione | 2 - (5Z)-3-[(4-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
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