(2R)-5,6-diamino-2-(chloromethyl)-8-piperidin-1-yl-1,2-dihydrofuro[2,3-c][2,7]naphthyridin-4-ium-9-carbonitrile
Formula:C17H20N6OCl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(2R)-5,6-diamino-2-(chloromethyl)-8-piperidin-1-yl-1,2-dihydrofuro[2,3-c][2,7]naphthyridin-4-ium-9-carbonitrile is a drug-like molecule.
| MolName | (2R)-5,6-diamino-2-(chloromethyl)-8-piperidin-1-yl-1,2-dihydrofuro[2,3-c][2,7]naphthyridin-4-ium-9-carbonitrile |
| MolecularFormula | C17H20N6OCl |
| Smiles | Nc(nc1N2CCCCC2)c2c(N)[nH+]c(O[C@@H](CCl)C3)c3c2c1C#N |
| InChI | InChI=1S/C17H19ClN6O/c18-7-9-6-10-12-11(8-19)16(24-4-2-1-3-5-24)22-14(20)13(12)15(21)23-17(10)25-9/h9H,1-7H2,(H2,20,22)(H2,21,23)/p+1/t9-/m1/s1 |
| InChIK | XBQTYQLALGALGP-SECBINFHSA-O |
| TotalMolweight | 359.84 |
| Molweight | 359.84 |
| MonoisotopicMass | 359.138711 |
| CLogP | 0.3738 |
| CLogS | -6.795 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 250.7 |
| Relative PSA | 0.27371 |
| PolarSurfaceArea | 115.33 |
| Druglikeness | -4.8896 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | 1,3-diamino-aryl |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2R)-5,6-diamino-2-(chloromethyl)-8-piperidin-1-yl-1,2-dihydrofuro[2,3-c][2,7]naphthyridin-4-ium-9-carbonitrile | 2 - (2R)-5,6-diamino-2-(chloromethyl)-8-piperidin-1-yl-1,2-dihydrofuro[2,3-c][2,7]naphthyridin-4-ium-9-carbonitrile
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