13-methyl-8-[(3R)-3-methylpiperidin-1-yl]-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene
Formula:C16H21N7S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
13-methyl-8-[(3R)-3-methylpiperidin-1-yl]-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene is a drug-like molecule.
| MolName | 13-methyl-8-[(3R)-3-methylpiperidin-1-yl]-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene |
| MolecularFormula | C16H21N7S |
| Smiles | C[C@H](CCC1)CN1c1nc2nnnn2c2c1c(CCN(C)C1)c1s2 |
| InChI | InChI=1S/C16H21N7S/c1-10-4-3-6-22(8-10)14-13-11-5-7-21(2)9-12(11)24-15(13)23-16(17-14)18-19-20-23/h10H,3-9H2,1-2H3/t10-/m1/s1 |
| InChIK | FCYGIVALERXIMC-SNVBAGLBSA-N |
| TotalMolweight | 343.458 |
| Molweight | 343.458 |
| MonoisotopicMass | 343.157913 |
| CLogP | 1.4028 |
| CLogS | -3.135 |
| H Acceptors | 7 |
| TotalSurfaceArea | 251.03 |
| Relative PSA | 0.31586 |
| PolarSurfaceArea | 90.69 |
| Druglikeness | 5.9882 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.45833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 1 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 5 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 13-methyl-8-[(3R)-3-methylpiperidin-1-yl]-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene | 2 - 13-methyl-8-[(3R)-3-methylpiperidin-1-yl]-16-thia-2,3,4,5,7,13-hexazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene
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