3-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
Formula:C13H16N8O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is not a drug-like molecule.
| MolName | 3-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine |
| MolecularFormula | C13H16N8O3 |
| Smiles | Nn1c(N/N=C\c(cc2)cc([N+]([O-])=O)c2N2CCOCC2)nnc1 |
| InChI | InChI=1S/C13H16N8O3/c14-20-9-16-18-13(20)17-15-8-10-1-2-11(12(7-10)21(22)23)19-3-5-24-6-4-19/h1-2,7-9H,3-6,14H2,(H,17,18) |
| InChIK | ZYJOPYQOBNVBQV-UHFFFAOYSA-N |
| TotalMolweight | 332.323 |
| Molweight | 332.323 |
| MonoisotopicMass | 332.134537 |
| CLogP | 1.8467 |
| CLogS | -5.317 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 249.99 |
| Relative PSA | 0.4441 |
| PolarSurfaceArea | 139.41 |
| Druglikeness | -2.5939 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine | 2 - 3-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
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