8-bromo-3-[(Z)-(4-bromophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
Formula:C17H10N4OBr2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-bromo-3-[(Z)-(4-bromophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is a drug-like molecule.
| MolName | 8-bromo-3-[(Z)-(4-bromophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one |
| MolecularFormula | C17H10N4OBr2 |
| Smiles | O=C(c([nH]c(cc1)c2cc1Br)c2N=C1)N1/N=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C17H10Br2N4O/c18-11-3-1-10(2-4-11)8-21-23-9-20-15-13-7-12(19)5-6-14(13)22-16(15)17(23)24/h1-9,22H |
| InChIK | CPZKFKXCUANVNN-UHFFFAOYSA-N |
| TotalMolweight | 446.101 |
| Molweight | 446.101 |
| MonoisotopicMass | 443.922133 |
| CLogP | 4.0158 |
| CLogS | -6.016 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 258.52 |
| Relative PSA | 0.20733 |
| PolarSurfaceArea | 60.82 |
| Druglikeness | 3.4924 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| 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 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 8-bromo-3-[(Z)-(4-bromophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one | 2 - 8-bromo-3-[(Z)-(4-bromophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
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