2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
Formula:C18H19N9O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C18H19N9O4 |
| Smiles | Nc1nonc1-n1nnc(CN2CCCC2)c1C(N/N=C\c(cccc1)c1C(O)=O)=O |
| InChI | InChI=1S/C18H19N9O4/c19-15-16(24-31-23-15)27-14(13(21-25-27)10-26-7-3-4-8-26)17(28)22-20-9-11-5-1-2-6-12(11)18(29)30/h1-2,5-6,9H,3-4,7-8,10H2,(H2,19,23)(H,22,28)(H,29,30) |
| InChIK | IKHUALAYQKUACP-UHFFFAOYSA-N |
| TotalMolweight | 425.408 |
| Molweight | 425.408 |
| MonoisotopicMass | 425.156001 |
| CLogP | 0.7219 |
| CLogS | -1.665 |
| H Acceptors | 13 |
| H Donors | 3 |
| TotalSurfaceArea | 318.9 |
| Relative PSA | 0.45729 |
| PolarSurfaceArea | 177.65 |
| Druglikeness | 3.0705 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| 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 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
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