[(E)-[amino(pyrazin-2-yl)methylidene]amino] 5-(2-phenylethynyl)furan-2-carboxylate
Formula:C18H12N4O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino(pyrazin-2-yl)methylidene]amino] 5-(2-phenylethynyl)furan-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino(pyrazin-2-yl)methylidene]amino] 5-(2-phenylethynyl)furan-2-carboxylate |
| MolecularFormula | C18H12N4O3 |
| Smiles | N/C(/c1nccnc1)=N/OC(c1ccc(C#Cc2ccccc2)o1)=O |
| InChI | InChI=1S/C18H12N4O3/c19-17(15-12-20-10-11-21-15)22-25-18(23)16-9-8-14(24-16)7-6-13-4-2-1-3-5-13/h1-5,8-12H,(H2,19,22) |
| InChIK | CLEZDTMGSYJBFA-UHFFFAOYSA-N |
| TotalMolweight | 332.318 |
| Molweight | 332.318 |
| MonoisotopicMass | 332.090941 |
| CLogP | 2.551 |
| CLogS | -2.712 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 269.03 |
| Relative PSA | 0.31918 |
| PolarSurfaceArea | 103.6 |
| Druglikeness | -4.5156 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[amino(pyrazin-2-yl)methylidene]amino] 5-(2-phenylethynyl)furan-2-carboxylate | 2 - [(E)-[amino(pyrazin-2-yl)methylidene]amino] 5-(2-phenylethynyl)furan-2-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off