1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide
Formula:C17H19N9O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide |
| MolecularFormula | C17H19N9O3Cl |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(cccc2)c2Cl)=O)c1C[NH+]1CCOCC1 |
| InChI | InChI=1S/C17H18ClN9O3/c18-12-4-2-1-3-11(12)9-20-22-17(28)14-13(10-26-5-7-29-8-6-26)27(25-21-14)16-15(19)23-30-24-16/h1-4,9H,5-8,10H2,(H2,19,23)(H,22,28)/p+1 |
| InChIK | QCPGDOTWXLJKAI-UHFFFAOYSA-O |
| TotalMolweight | 432.851 |
| Molweight | 432.851 |
| MonoisotopicMass | 432.129938 |
| CLogP | -0.1624 |
| CLogS | -1.769 |
| H Acceptors | 12 |
| H Donors | 3 |
| TotalSurfaceArea | 334.26 |
| Relative PSA | 0.42999 |
| PolarSurfaceArea | 150.78 |
| Druglikeness | -0.07538 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 5 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide
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