5,6-diamino-2-oxo-3-(4-phenoxyphenyl)-8-pyrrolidin-1-yl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
Formula:C27H24N7O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5,6-diamino-2-oxo-3-(4-phenoxyphenyl)-8-pyrrolidin-1-yl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile is a drug-like molecule.
| MolName | 5,6-diamino-2-oxo-3-(4-phenoxyphenyl)-8-pyrrolidin-1-yl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile |
| MolecularFormula | C27H24N7O2 |
| Smiles | Nc(c1c(N)[nH+]c2N3CCCC3)nc(N(C(C3)=O)c(cc4)ccc4Oc4ccccc4)c3c1c2C#N |
| InChI | InChI=1S/C27H23N7O2/c28-15-20-22-19-14-21(35)34(16-8-10-18(11-9-16)36-17-6-2-1-3-7-17)27(19)32-25(30)23(22)24(29)31-26(20)33-12-4-5-13-33/h1-3,6-11H,4-5,12-14H2,(H2,29,31)(H2,30,32)/p+1 |
| InChIK | QDZIMDUIFCMWMW-UHFFFAOYSA-O |
| TotalMolweight | 478.535 |
| Molweight | 478.535 |
| MonoisotopicMass | 478.199148 |
| CLogP | 1.9317 |
| CLogS | -10.063 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 342.83 |
| Relative PSA | 0.24855 |
| PolarSurfaceArea | 135.64 |
| Druglikeness | -1.5645 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,3-diamino-aryl |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 5,6-diamino-2-oxo-3-(4-phenoxyphenyl)-8-pyrrolidin-1-yl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile | 2 - 5,6-diamino-2-oxo-3-(4-phenoxyphenyl)-8-pyrrolidin-1-yl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
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