8-bromo-3-[(Z)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
Formula:C17H10N4O2BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-bromo-3-[(Z)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is a drug-like molecule.
| MolName | 8-bromo-3-[(Z)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione |
| MolecularFormula | C17H10N4O2BrF |
| Smiles | O=C(c([nH]c(cc1)c2cc1Br)c2NC1=O)N1/N=C\c(cc1)ccc1F |
| InChI | InChI=1S/C17H10BrFN4O2/c18-10-3-6-13-12(7-10)14-15(21-13)16(24)23(17(25)22-14)20-8-9-1-4-11(19)5-2-9/h1-8,21H,(H,22,25) |
| InChIK | YQXUVXLQDOGBGH-UHFFFAOYSA-N |
| TotalMolweight | 401.194 |
| Molweight | 401.194 |
| MonoisotopicMass | 399.997115 |
| CLogP | 3.3424 |
| CLogS | -5.795 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 250.69 |
| Relative PSA | 0.26563 |
| PolarSurfaceArea | 77.56 |
| Druglikeness | 2.1527 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 8-bromo-3-[(Z)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione | 2 - 8-bromo-3-[(Z)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off