5,6-diamino-8-morpholin-4-yl-2-oxo-3-phenyl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
Formula:C21H20N7O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5,6-diamino-8-morpholin-4-yl-2-oxo-3-phenyl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile is a drug-like molecule.
| MolName | 5,6-diamino-8-morpholin-4-yl-2-oxo-3-phenyl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile |
| MolecularFormula | C21H20N7O2 |
| Smiles | Nc(c1c(N)[nH+]c2N3CCOCC3)nc(N(C(C3)=O)c4ccccc4)c3c1c2C#N |
| InChI | InChI=1S/C21H19N7O2/c22-11-14-16-13-10-15(29)28(12-4-2-1-3-5-12)21(13)26-19(24)17(16)18(23)25-20(14)27-6-8-30-9-7-27/h1-5H,6-10H2,(H2,23,25)(H2,24,26)/p+1 |
| InChIK | RBGSYOSWTJVCBV-UHFFFAOYSA-O |
| TotalMolweight | 402.437 |
| Molweight | 402.437 |
| MonoisotopicMass | 402.167848 |
| CLogP | -0.2859 |
| CLogS | -7.147 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 283.07 |
| Relative PSA | 0.30102 |
| PolarSurfaceArea | 135.64 |
| Druglikeness | -2.2641 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,3-diamino-aryl |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 5,6-diamino-8-morpholin-4-yl-2-oxo-3-phenyl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile | 2 - 5,6-diamino-8-morpholin-4-yl-2-oxo-3-phenyl-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
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