3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
Formula:C17H9N4OCl2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one is a drug-like molecule.
| MolName | 3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one |
| MolecularFormula | C17H9N4OCl2F |
| Smiles | O=C(c([nH]c(cc1)c2cc1F)c2N=C1)N1/N=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C17H9Cl2FN4O/c18-10-2-1-9(13(19)5-10)7-22-24-8-21-15-12-6-11(20)3-4-14(12)23-16(15)17(24)25/h1-8,23H |
| InChIK | NJTNQUVZVXEUNQ-UHFFFAOYSA-N |
| TotalMolweight | 375.189 |
| Molweight | 375.189 |
| MonoisotopicMass | 374.013743 |
| CLogP | 3.8782 |
| CLogS | -6.134 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 258.45 |
| Relative PSA | 0.20739 |
| PolarSurfaceArea | 60.82 |
| Druglikeness | 3.9574 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one | 2 - 3-[(Z)-(2,4-dichlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
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