3,6-diamino-2-(4-nitrobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile
Formula:C15H10N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,6-diamino-2-(4-nitrobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile is a drug-like molecule.
| MolName | 3,6-diamino-2-(4-nitrobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile |
| MolecularFormula | C15H10N5O3S |
| Smiles | Nc(c1c2)c(C(c(cc3)ccc3[N+]([O-])=O)=O)sc1[nH+]c(N)c2C#N |
| InChI | InChI=1S/C15H9N5O3S/c16-6-8-5-10-11(17)13(24-15(10)19-14(8)18)12(21)7-1-3-9(4-2-7)20(22)23/h1-5H,17H2,(H2,18,19)/p+1 |
| InChIK | FHQVKXISTUXLJJ-UHFFFAOYSA-O |
| TotalMolweight | 340.342 |
| Molweight | 340.342 |
| MonoisotopicMass | 340.050435 |
| CLogP | 0.4578 |
| CLogS | -6.907 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 231.52 |
| Relative PSA | 0.46614 |
| PolarSurfaceArea | 181.1 |
| Druglikeness | -8.101 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3,6-diamino-2-(4-nitrobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile | 2 - 3,6-diamino-2-(4-nitrobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile
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