2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
Formula:C19H21N9O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid is not a drug-like molecule.
| MolName | 2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C19H21N9O4 |
| Smiles | Nc1nonc1-n1nnc(CN2CCCCC2)c1C(N/N=C\c(cccc1)c1C(O)=O)=O |
| InChI | InChI=1S/C19H21N9O4/c20-16-17(25-32-24-16)28-15(14(22-26-28)11-27-8-4-1-5-9-27)18(29)23-21-10-12-6-2-3-7-13(12)19(30)31/h2-3,6-7,10H,1,4-5,8-9,11H2,(H2,20,24)(H,23,29)(H,30,31) |
| InChIK | PROQUYCNPVTJRB-UHFFFAOYSA-N |
| TotalMolweight | 439.435 |
| Molweight | 439.435 |
| MonoisotopicMass | 439.171651 |
| CLogP | 1.0639 |
| CLogS | -1.935 |
| H Acceptors | 13 |
| H Donors | 3 |
| TotalSurfaceArea | 332.66 |
| Relative PSA | 0.43838 |
| PolarSurfaceArea | 177.65 |
| Druglikeness | 1.6274 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| 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 |
Click to Load Molecule:
1 - 2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
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