8-fluoro-3-[(Z)-(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
Formula:C17H10N5O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-fluoro-3-[(Z)-(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is a drug-like molecule.
| MolName | 8-fluoro-3-[(Z)-(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one |
| MolecularFormula | C17H10N5O3F |
| Smiles | [O-][N+](c1cccc(/C=N\N(C=Nc2c3[nH]c(cc4)c2cc4F)C3=O)c1)=O |
| InChI | InChI=1S/C17H10FN5O3/c18-11-4-5-14-13(7-11)15-16(21-14)17(24)22(9-19-15)20-8-10-2-1-3-12(6-10)23(25)26/h1-9,21H |
| InChIK | WTGVLYJKVOIZBX-UHFFFAOYSA-N |
| TotalMolweight | 351.296 |
| Molweight | 351.296 |
| MonoisotopicMass | 351.076768 |
| CLogP | 1.7446 |
| CLogS | -5.122 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 251.28 |
| Relative PSA | 0.33437 |
| PolarSurfaceArea | 106.64 |
| Druglikeness | -1.2116 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 8-fluoro-3-[(Z)-(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one | 2 - 8-fluoro-3-[(Z)-(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
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