(E)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(1H-indol-3-yl)prop-2-enamide
Formula:C21H17N7O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(1H-indol-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(1H-indol-3-yl)prop-2-enamide |
| MolecularFormula | C21H17N7O |
| Smiles | O=C(/C=C/c1c[nH]c2c1cccc2)Nc1cn(Cn2nnc3c2cccc3)nc1 |
| InChI | InChI=1S/C21H17N7O/c29-21(10-9-15-11-22-18-6-2-1-5-17(15)18)24-16-12-23-27(13-16)14-28-20-8-4-3-7-19(20)25-26-28/h1-13,22H,14H2,(H,24,29) |
| InChIK | WZZIPRUAKXJHME-UHFFFAOYSA-N |
| TotalMolweight | 383.414 |
| Molweight | 383.414 |
| MonoisotopicMass | 383.149458 |
| CLogP | 2.7069 |
| CLogS | -4.468 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 295.7 |
| Relative PSA | 0.28793 |
| PolarSurfaceArea | 93.42 |
| Druglikeness | -0.64327 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | methanediamine |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 6 |
| StereoCon |
Click to Load Molecule:
1 - (E)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(1H-indol-3-yl)prop-2-enamide | 2 - (E)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(1H-indol-3-yl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off