(1Z)-N-[(5-carbamoyl-1H-imidazol-4-yl)amino]-2-(4-chloroanilino)-2-oxoethanimidoyl cyanide
Formula:C13H10N7O2Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(1Z)-N-[(5-carbamoyl-1H-imidazol-4-yl)amino]-2-(4-chloroanilino)-2-oxoethanimidoyl cyanide is a drug-like molecule.
| MolName | (1Z)-N-[(5-carbamoyl-1H-imidazol-4-yl)amino]-2-(4-chloroanilino)-2-oxoethanimidoyl cyanide |
| MolecularFormula | C13H10N7O2Cl |
| Smiles | NC(c1c(N/N=C(\C(Nc(cc2)ccc2Cl)=O)/C#N)nc[nH]1)=O |
| InChI | InChI=1S/C13H10ClN7O2/c14-7-1-3-8(4-2-7)19-13(23)9(5-15)20-21-12-10(11(16)22)17-6-18-12/h1-4,6,21H,(H2,16,22)(H,17,18)(H,19,23) |
| InChIK | KNAYFTZXQHEQKN-UHFFFAOYSA-N |
| TotalMolweight | 331.722 |
| Molweight | 331.722 |
| MonoisotopicMass | 331.05845 |
| CLogP | 1.5172 |
| CLogS | -3.426 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 248.39 |
| Relative PSA | 0.46016 |
| PolarSurfaceArea | 149.05 |
| Druglikeness | 1.4577 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (1Z)-N-[(5-carbamoyl-1H-imidazol-4-yl)amino]-2-(4-chloroanilino)-2-oxoethanimidoyl cyanide | 2 - (1Z)-N-[(5-carbamoyl-1H-imidazol-4-yl)amino]-2-(4-chloroanilino)-2-oxoethanimidoyl cyanide
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