(E)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]prop-2-enoic acid
Formula:C6H8N6O2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:high
(E)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]prop-2-enoic acid |
| MolecularFormula | C6H8N6O2 |
| Smiles | Nc1nc(N/C=C/C(O)=O)nc(N)n1 |
| InChI | InChI=1S/C6H8N6O2/c7-4-10-5(8)12-6(11-4)9-2-1-3(13)14/h1-2H,(H,13,14)(H5,7,8,9,10,11,12) |
| InChIK | ICNUCHQWXOEYAO-UHFFFAOYSA-N |
| TotalMolweight | 196.17 |
| Molweight | 196.17 |
| MonoisotopicMass | 196.070874 |
| CLogP | -1.7996 |
| CLogS | -2.283 |
| H Acceptors | 8 |
| H Donors | 4 |
| TotalSurfaceArea | 148.64 |
| Relative PSA | 0.67983 |
| PolarSurfaceArea | 140.04 |
| Druglikeness | 0.078348 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]prop-2-enoic acid | 2 - (E)-3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]prop-2-enoic acid
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