8-bromo-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
Formula:C17H9N4OBrCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-bromo-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is a drug-like molecule.
| MolName | 8-bromo-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one |
| MolecularFormula | C17H9N4OBrCl2 |
| Smiles | O=C(c([nH]c(cc1)c2cc1Br)c2N=C1)N1/N=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C17H9BrCl2N4O/c18-10-2-4-14-12(5-10)15-16(23-14)17(25)24(8-21-15)22-7-9-1-3-11(19)6-13(9)20/h1-8,23H |
| InChIK | OPQWTHNFYGARTA-UHFFFAOYSA-N |
| TotalMolweight | 436.095 |
| Molweight | 436.095 |
| MonoisotopicMass | 433.933676 |
| CLogP | 4.5026 |
| CLogS | -6.654 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 270.73 |
| Relative PSA | 0.19798 |
| PolarSurfaceArea | 60.82 |
| Druglikeness | 3.5074 |
| 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 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 8-bromo-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one | 2 - 8-bromo-3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
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