1-acridin-9-yl-3-[(Z)-2,3-dibromoprop-2-enyl]urea
Formula:C17H13N3OBr2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
1-acridin-9-yl-3-[(Z)-2,3-dibromoprop-2-enyl]urea is a drug-like molecule.
| MolName | 1-acridin-9-yl-3-[(Z)-2,3-dibromoprop-2-enyl]urea |
| MolecularFormula | C17H13N3OBr2 |
| Smiles | O=C(NC/C(/Br)=C/Br)Nc1c(cccc2)c2nc2ccccc12 |
| InChI | InChI=1S/C17H13Br2N3O/c18-9-11(19)10-20-17(23)22-16-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16/h1-9H,10H2,(H2,20,21,22,23) |
| InChIK | JEEAYGQFJJDCHW-UHFFFAOYSA-N |
| TotalMolweight | 435.118 |
| Molweight | 435.118 |
| MonoisotopicMass | 432.942534 |
| CLogP | 4.2473 |
| CLogS | -6.236 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 257.62 |
| Relative PSA | 0.18217 |
| PolarSurfaceArea | 54.02 |
| Druglikeness | -4.2163 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,2-dihalo-alkene |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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