| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003685 | 2 |
|
311.254 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H13N5O6/c12-11-14-8(20)4-5(9(21)15-11)16(2-13-4)10-7(19)6(18)3(1-17)22-10/h2-3,6-7,10,17-19H,1H2,(H3,12,14,15,20,21)/t3-,6-,7-,10?/m1/s1 |
| InChI Key | PQXXNVVBWVRCCL-VCGKEZLESA-N |
| SMILES | Nc1nc(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 |
| Molecular Formula | C11H13N5O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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|
| Calculated Properties | ||
|---|---|---|
| logP | -3.326 | Computed by RDKit |
| Heavy Atom Count | 22 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| Topological Polar Surface Area | 176.580 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| NS3 | IC50 | = | 12000.0 | nM | Inhibitory concentration against hepatitis C virus helicase | CHEMBL1145280 |