4-[(E)-N'-nitrocarbamimidoyl]-N-phenylpiperazine-1-carboxamide
Formula:C12H16N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-N'-nitrocarbamimidoyl]-N-phenylpiperazine-1-carboxamide is a drug-like molecule.
| MolName | 4-[(E)-N'-nitrocarbamimidoyl]-N-phenylpiperazine-1-carboxamide |
| MolecularFormula | C12H16N6O3 |
| Smiles | N/C(/N(CC1)CCN1C(Nc1ccccc1)=O)=N\[N+]([O-])=O |
| InChI | InChI=1S/C12H16N6O3/c13-11(15-18(20)21)16-6-8-17(9-7-16)12(19)14-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,15)(H,14,19) |
| InChIK | QWPHBNVYHGTIMY-UHFFFAOYSA-N |
| TotalMolweight | 292.298 |
| Molweight | 292.298 |
| MonoisotopicMass | 292.128389 |
| CLogP | 0.3748 |
| CLogS | -2.874 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 219.77 |
| Relative PSA | 0.40406 |
| PolarSurfaceArea | 119.78 |
| Druglikeness | 3.5724 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | N-nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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