4-(2-cyanoacetyl)-N'-nitropiperazine-1-carboximidamide
Formula:C8H12N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(2-cyanoacetyl)-N'-nitropiperazine-1-carboximidamide is a drug-like molecule.
| MolName | 4-(2-cyanoacetyl)-N'-nitropiperazine-1-carboximidamide |
| MolecularFormula | C8H12N6O3 |
| Smiles | N/C(/N(CC1)CCN1C(CC#N)=O)=N/[N+]([O-])=O |
| InChI | InChI=1S/C8H12N6O3/c9-2-1-7(15)12-3-5-13(6-4-12)8(10)11-14(16)17/h1,3-6H2,(H2,10,11) |
| InChIK | BEMMDYMHRIISOH-UHFFFAOYSA-N |
| TotalMolweight | 240.222 |
| Molweight | 240.222 |
| MonoisotopicMass | 240.097089 |
| CLogP | -1.3629 |
| CLogS | -1.606 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 184.02 |
| Relative PSA | 0.49397 |
| PolarSurfaceArea | 131.54 |
| Druglikeness | -3.0633 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | N-nitro |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| 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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