1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
Formula:C17H18N9O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide |
| MolecularFormula | C17H18N9O3Br |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2Br)=O)c1CN1CCOCC1 |
| InChI | InChI=1S/C17H18BrN9O3/c18-12-3-1-11(2-4-12)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) |
| InChIK | VKMYLYZVYRHWOO-UHFFFAOYSA-N |
| TotalMolweight | 476.294 |
| Molweight | 476.294 |
| MonoisotopicMass | 475.071597 |
| CLogP | 2.0665 |
| CLogS | -1.867 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 323.43 |
| Relative PSA | 0.40098 |
| PolarSurfaceArea | 149.58 |
| Druglikeness | 0.62712 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| 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 | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 5 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
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