4-(2-bromoacetyl)-N'-nitropiperazine-1-carboximidamide
Formula:C7H12N5O3Br
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
4-(2-bromoacetyl)-N'-nitropiperazine-1-carboximidamide is a drug-like molecule.
| MolName | 4-(2-bromoacetyl)-N'-nitropiperazine-1-carboximidamide |
| MolecularFormula | C7H12N5O3Br |
| Smiles | N/C(/N(CC1)CCN1C(CBr)=O)=N/[N+]([O-])=O |
| InChI | InChI=1S/C7H12BrN5O3/c8-5-6(14)11-1-3-12(4-2-11)7(9)10-13(15)16/h1-5H2,(H2,9,10) |
| InChIK | ICXFLISFTOPQHV-UHFFFAOYSA-N |
| TotalMolweight | 294.108 |
| Molweight | 294.108 |
| MonoisotopicMass | 293.012351 |
| CLogP | -0.7026 |
| CLogS | -1.731 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 180.94 |
| Relative PSA | 0.42743 |
| PolarSurfaceArea | 107.75 |
| Druglikeness | -3.2389 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide; N-nitro |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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