3-[(Z)-(3-iodophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
Formula:C17H11N4OI
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(3-iodophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is a drug-like molecule.
| MolName | 3-[(Z)-(3-iodophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one |
| MolecularFormula | C17H11N4OI |
| Smiles | O=C(c([nH]c1c2cccc1)c2N=C1)N1/N=C\c1cccc(I)c1 |
| InChI | InChI=1S/C17H11IN4O/c18-12-5-3-4-11(8-12)9-20-22-10-19-15-13-6-1-2-7-14(13)21-16(15)17(22)23/h1-10,21H |
| InChIK | OFCJSAOMYMGIHJ-UHFFFAOYSA-N |
| TotalMolweight | 414.201 |
| Molweight | 414.201 |
| MonoisotopicMass | 413.997759 |
| CLogP | 3.0025 |
| CLogS | -5.364 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 247.54 |
| Relative PSA | 0.21653 |
| PolarSurfaceArea | 60.82 |
| Druglikeness | 5.693 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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