2-[2-[(Z)-[(4,6-diaminopyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C13H14N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[(4,6-diaminopyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(Z)-[(4,6-diaminopyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C13H14N6O3 |
| Smiles | Nc1nc(N/N=C\c(cccc2)c2OCC(O)=O)nc(N)c1 |
| InChI | InChI=1S/C13H14N6O3/c14-10-5-11(15)18-13(17-10)19-16-6-8-3-1-2-4-9(8)22-7-12(20)21/h1-6H,7H2,(H,20,21)(H5,14,15,17,18,19) |
| InChIK | MNEJWDKZIOWGIV-UHFFFAOYSA-N |
| TotalMolweight | 302.293 |
| Molweight | 302.293 |
| MonoisotopicMass | 302.112739 |
| CLogP | 1.7146 |
| CLogS | -3.411 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 231.66 |
| Relative PSA | 0.4817 |
| PolarSurfaceArea | 148.74 |
| Druglikeness | 1.9865 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,3-diamino-aryl; imine/hydrazone of aldehyde |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[(4,6-diaminopyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-[(Z)-[(4,6-diaminopyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
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