1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
Formula:C18H20N10O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide |
| MolecularFormula | C18H20N10O4 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(cccc2)c2[N+]([O-])=O)=O)c1CN1CCCCC1 |
| InChI | InChI=1S/C18H20N10O4/c19-16-17(24-32-23-16)27-14(11-26-8-4-1-5-9-26)15(21-25-27)18(29)22-20-10-12-6-2-3-7-13(12)28(30)31/h2-3,6-7,10H,1,4-5,8-9,11H2,(H2,19,23)(H,22,29) |
| InChIK | JEHPZWIMYJTWTF-UHFFFAOYSA-N |
| TotalMolweight | 440.423 |
| Molweight | 440.423 |
| MonoisotopicMass | 440.1669 |
| CLogP | 0.6572 |
| CLogS | -2.382 |
| H Acceptors | 14 |
| H Donors | 2 |
| TotalSurfaceArea | 332.23 |
| Relative PSA | 0.45183 |
| PolarSurfaceArea | 186.17 |
| Druglikeness | -3.2761 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 5 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
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