1-cyclohexyl-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea
Formula:C15H18N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-cyclohexyl-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea |
| MolecularFormula | C15H18N4O5 |
| Smiles | [O-][N+](c1c(/C=N\NC(NC2CCCCC2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C15H18N4O5/c20-15(17-11-4-2-1-3-5-11)18-16-8-10-6-13-14(24-9-23-13)7-12(10)19(21)22/h6-8,11H,1-5,9H2,(H2,17,18,20) |
| InChIK | FELPVTOPOLZBAR-UHFFFAOYSA-N |
| TotalMolweight | 334.331 |
| Molweight | 334.331 |
| MonoisotopicMass | 334.127721 |
| CLogP | 2.2323 |
| CLogS | -5.475 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 250.42 |
| Relative PSA | 0.3909 |
| PolarSurfaceArea | 117.77 |
| Druglikeness | -5.1534 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-cyclohexyl-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea | 2 - 1-cyclohexyl-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off