1-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-3-phenylurea
Formula:C19H21N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-3-phenylurea is a drug-like molecule.
| MolName | 1-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-3-phenylurea |
| MolecularFormula | C19H21N5O3 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(Nc2ccccc2)=O)c1N1CCCCC1)=O |
| InChI | InChI=1S/C19H21N5O3/c25-19(21-16-7-3-1-4-8-16)22-20-14-15-13-17(24(26)27)9-10-18(15)23-11-5-2-6-12-23/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H2,21,22,25) |
| InChIK | OPEPXXIFXYBKSU-UHFFFAOYSA-N |
| TotalMolweight | 367.408 |
| Molweight | 367.408 |
| MonoisotopicMass | 367.16444 |
| CLogP | 3.1069 |
| CLogS | -5.689 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 287.72 |
| Relative PSA | 0.28305 |
| PolarSurfaceArea | 102.55 |
| Druglikeness | -1.2822 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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