(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
Formula:C14H12N4O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(1H-pyrrol-2-yl)prop-2-enamide |
| MolecularFormula | C14H12N4O |
| Smiles | N#C/C(/C(NCc1ccncc1)=O)=C\c1ccc[nH]1 |
| InChI | InChI=1S/C14H12N4O/c15-9-12(8-13-2-1-5-17-13)14(19)18-10-11-3-6-16-7-4-11/h1-8,17H,10H2,(H,18,19) |
| InChIK | XFWNIQKNZDCVCD-UHFFFAOYSA-N |
| TotalMolweight | 252.276 |
| Molweight | 252.276 |
| MonoisotopicMass | 252.101111 |
| CLogP | 0.4733 |
| CLogS | -1.839 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 210.74 |
| Relative PSA | 0.29904 |
| PolarSurfaceArea | 81.57 |
| Druglikeness | -1.0252 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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