| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003746 | 7 |
|
343.343 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H17N5O4/c17-16-19-14(22)12-13(15(23)20-16)21(9-18-12)10-25-7-6-24-8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H3,17,19,20,22,23) |
| InChI Key | TZRXWOBFYHRJMN-UHFFFAOYSA-N |
| SMILES | Nc1nc(=O)c2c(ncn2COCCOCc2ccccc2)c(=O)[nH]1 |
| Molecular Formula | C16H17N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | 0.253 | Computed by RDKit |
| Heavy Atom Count | 25 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 125.120 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| NS3 | IC50 | = | 5500.0 | nM | Inhibitory concentration against hepatitis C virus helicase | CHEMBL1145280 |