N-[(Z)-(3-nitrophenyl)methylideneamino]-2-(7H-purin-6-ylsulfanyl)acetamide
Formula:C14H11N7O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-(7H-purin-6-ylsulfanyl)acetamide is a drug-like molecule.
| MolName | N-[(Z)-(3-nitrophenyl)methylideneamino]-2-(7H-purin-6-ylsulfanyl)acetamide |
| MolecularFormula | C14H11N7O3S |
| Smiles | [O-][N+](c1cccc(/C=N\NC(CSc2ncnc3c2[nH]cn3)=O)c1)=O |
| InChI | InChI=1S/C14H11N7O3S/c22-11(6-25-14-12-13(16-7-15-12)17-8-18-14)20-19-5-9-2-1-3-10(4-9)21(23)24/h1-5,7-8H,6H2,(H,20,22)(H,15,16,17,18) |
| InChIK | SRBWVTKWWOCZAR-UHFFFAOYSA-N |
| TotalMolweight | 357.353 |
| Molweight | 357.353 |
| MonoisotopicMass | 357.064408 |
| CLogP | 0.7391 |
| CLogS | -4.538 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 262.36 |
| Relative PSA | 0.49863 |
| PolarSurfaceArea | 167.04 |
| Druglikeness | 0.15638 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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