(2R)-5,6-diamino-2-(chloromethyl)-8-morpholin-4-yl-1,2-dihydrofuro[2,3-c][2,7]naphthyridin-4-ium-9-carbonitrile
Formula:C16H18N6O2Cl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(2R)-5,6-diamino-2-(chloromethyl)-8-morpholin-4-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-morpholin-4-yl-1,2-dihydrofuro[2,3-c][2,7]naphthyridin-4-ium-9-carbonitrile |
| MolecularFormula | C16H18N6O2Cl |
| Smiles | Nc(nc1N2CCOCC2)c2c(N)[nH+]c(O[C@@H](CCl)C3)c3c2c1C#N |
| InChI | InChI=1S/C16H17ClN6O2/c17-6-8-5-9-11-10(7-18)15(23-1-3-24-4-2-23)21-13(19)12(11)14(20)22-16(9)25-8/h8H,1-6H2,(H2,19,21)(H2,20,22)/p+1/t8-/m1/s1 |
| InChIK | PTSXUVCAABVQDB-MRVPVSSYSA-O |
| TotalMolweight | 361.812 |
| Molweight | 361.812 |
| MonoisotopicMass | 361.117976 |
| CLogP | -0.7902 |
| CLogS | -5.906 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 246.94 |
| Relative PSA | 0.31838 |
| PolarSurfaceArea | 124.56 |
| Druglikeness | -4.1301 |
| 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 | 9 |
| Electronegative Atoms | 9 |
| 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-morpholin-4-yl-1,2-dihydrofuro[2,3-c][2,7]naphthyridin-4-ium-9-carbonitrile | 2 - (2R)-5,6-diamino-2-(chloromethyl)-8-morpholin-4-yl-1,2-dihydrofuro[2,3-c][2,7]naphthyridin-4-ium-9-carbonitrile
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