8-bromo-3-[(Z)-(3-iodophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
Formula:C17H10N4OBrI
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-bromo-3-[(Z)-(3-iodophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is a drug-like molecule.
| MolName | 8-bromo-3-[(Z)-(3-iodophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one |
| MolecularFormula | C17H10N4OBrI |
| Smiles | O=C(c([nH]c(cc1)c2cc1Br)c2N=C1)N1/N=C\c1cccc(I)c1 |
| InChI | InChI=1S/C17H10BrIN4O/c18-11-4-5-14-13(7-11)15-16(22-14)17(24)23(9-20-15)21-8-10-2-1-3-12(19)6-10/h1-9,22H |
| InChIK | WIWHCTBYTYUKIG-UHFFFAOYSA-N |
| TotalMolweight | 493.097 |
| Molweight | 493.097 |
| MonoisotopicMass | 491.90827 |
| CLogP | 3.7277 |
| CLogS | -6.198 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 266.17 |
| Relative PSA | 0.20138 |
| PolarSurfaceArea | 60.82 |
| Druglikeness | 3.903 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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)-(3-iodophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one | 2 - 8-bromo-3-[(Z)-(3-iodophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
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