N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide
Formula:C22H15N5O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide is a drug-like molecule.
| MolName | N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide |
| MolecularFormula | C22H15N5O4 |
| Smiles | [O-][N+](c1ccc(/C=N/NC(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)=O)o1)=O |
| InChI | InChI=1S/C22H15N5O4/c28-22(26-23-14-17-11-12-20(31-17)27(29)30)21-24-18(15-7-3-1-4-8-15)13-19(25-21)16-9-5-2-6-10-16/h1-14H,(H,26,28) |
| InChIK | SZGHNBQIOMXKRT-UHFFFAOYSA-N |
| TotalMolweight | 413.392 |
| Molweight | 413.392 |
| MonoisotopicMass | 413.112405 |
| CLogP | 3.6468 |
| CLogS | -6.224 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 317.39 |
| Relative PSA | 0.32288 |
| PolarSurfaceArea | 126.2 |
| Druglikeness | 3.0702 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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