4-(7H-purin-6-ylmethylamino)benzoic acid
Formula:C13H11N5O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
4-(7H-purin-6-ylmethylamino)benzoic acid is a drug-like molecule.
| MolName | 4-(7H-purin-6-ylmethylamino)benzoic acid |
| MolecularFormula | C13H11N5O2 |
| Smiles | OC(c(cc1)ccc1NCc1ncnc2c1[nH]cn2)=O |
| InChI | InChI=1S/C13H11N5O2/c19-13(20)8-1-3-9(4-2-8)14-5-10-11-12(17-6-15-10)18-7-16-11/h1-4,6-7,14H,5H2,(H,19,20)(H,15,16,17,18) |
| InChIK | DVABKMRLDYAALB-UHFFFAOYSA-N |
| TotalMolweight | 269.263 |
| Molweight | 269.263 |
| MonoisotopicMass | 269.091275 |
| CLogP | 0.4127 |
| CLogS | -3.088 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 202.79 |
| Relative PSA | 0.41669 |
| PolarSurfaceArea | 103.79 |
| Druglikeness | 0.455 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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