(3Z)-2-amino-4-(5-nitrofuran-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile
Formula:C11H5N5O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(3Z)-2-amino-4-(5-nitrofuran-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile is a drug-like molecule.
| MolName | (3Z)-2-amino-4-(5-nitrofuran-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile |
| MolecularFormula | C11H5N5O3 |
| Smiles | NC(/C(/C#N)=C/c1ccc([N+]([O-])=O)o1)=C(C#N)C#N |
| InChI | InChI=1S/C11H5N5O3/c12-4-7(11(15)8(5-13)6-14)3-9-1-2-10(19-9)16(17)18/h1-3H,15H2 |
| InChIK | XFWZTKVDTXZKSE-UHFFFAOYSA-N |
| TotalMolweight | 255.193 |
| Molweight | 255.193 |
| MonoisotopicMass | 255.03924 |
| CLogP | -1.3164 |
| CLogS | -4.202 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 207.9 |
| Relative PSA | 0.48331 |
| PolarSurfaceArea | 156.35 |
| Druglikeness | -11.628 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; 1,1-dinitrile |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (3Z)-2-amino-4-(5-nitrofuran-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile | 2 - (3Z)-2-amino-4-(5-nitrofuran-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off