3-[(Z)-benzylideneamino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
Formula:C17H11N4OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-benzylideneamino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one is a drug-like molecule.
| MolName | 3-[(Z)-benzylideneamino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one |
| MolecularFormula | C17H11N4OCl |
| Smiles | O=C(c([nH]c(cc1)c2cc1Cl)c2N=C1)N1/N=C\c1ccccc1 |
| InChI | InChI=1S/C17H11ClN4O/c18-12-6-7-14-13(8-12)15-16(21-14)17(23)22(10-19-15)20-9-11-4-2-1-3-5-11/h1-10,21H |
| InChIK | LKPOPMQJHFODBZ-UHFFFAOYSA-N |
| TotalMolweight | 322.754 |
| Molweight | 322.754 |
| MonoisotopicMass | 322.062138 |
| CLogP | 3.1714 |
| CLogS | -5.084 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 236.68 |
| Relative PSA | 0.22647 |
| PolarSurfaceArea | 60.82 |
| Druglikeness | 5.2974 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| 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 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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