3-[5-[(Z)-[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C15H12N6O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C15H12N6O4 |
| Smiles | N/C(/c1nonc1N)=N/N=C\c1ccc(-c2cccc(C(O)=O)c2)o1 |
| InChI | InChI=1S/C15H12N6O4/c16-13(12-14(17)21-25-20-12)19-18-7-10-4-5-11(24-10)8-2-1-3-9(6-8)15(22)23/h1-7H,(H2,16,19)(H2,17,21)(H,22,23) |
| InChIK | ITDFMARVDYPUCH-UHFFFAOYSA-N |
| TotalMolweight | 340.298 |
| Molweight | 340.298 |
| MonoisotopicMass | 340.092004 |
| CLogP | 2.603 |
| CLogS | -4.238 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 258.55 |
| Relative PSA | 0.50226 |
| PolarSurfaceArea | 166.12 |
| Druglikeness | 4.6483 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(Z)-[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]furan-2-yl]benzoic acid
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