1-[2-(2-hydroxyethylamino)ethyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]urea
Formula:C12H17N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[2-(2-hydroxyethylamino)ethyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]urea is a drug-like molecule.
| MolName | 1-[2-(2-hydroxyethylamino)ethyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]urea |
| MolecularFormula | C12H17N5O4 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(NCCNCCO)=O)cc1)=O |
| InChI | InChI=1S/C12H17N5O4/c18-8-7-13-5-6-14-12(19)16-15-9-10-1-3-11(4-2-10)17(20)21/h1-4,9,13,18H,5-8H2,(H2,14,16,19) |
| InChIK | AZXVYRDWKXSUMC-UHFFFAOYSA-N |
| TotalMolweight | 295.298 |
| Molweight | 295.298 |
| MonoisotopicMass | 295.128055 |
| CLogP | -1.913 |
| CLogS | -2.768 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 235.21 |
| Relative PSA | 0.43557 |
| PolarSurfaceArea | 131.57 |
| Druglikeness | -0.11228 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.80952 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[2-(2-hydroxyethylamino)ethyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]urea | 2 - 1-[2-(2-hydroxyethylamino)ethyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]urea
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