Drug ID:   | NPD9199 |
Drug Name:   | Avibactam |
Molecular Formula:   | C7H11N3O6S |
Canonical SMILES:   | OC(=N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O |
Standard InCHI:   | InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1 |
Standard InCHIKey:   | NDCUAPJVLWFHHB-UHNVWZDZSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Remote Similarity | 0.6711 | NPC243964 |
Remote Similarity | 0.6456 | NPC84182 |
Remote Similarity | 0.6456 | NPC128005 |
Remote Similarity | 0.6071 | NPC196007 |
Remote Similarity | 0.6071 | NPC470781 |
Remote Similarity | 0.6071 | NPC76297 |
Remote Similarity | 0.6071 | NPC214532 |
Remote Similarity | 0.5977 | NPC470782 |
Remote Similarity | 0.593 | NPC126186 |
Remote Similarity | 0.593 | NPC161774 |
Remote Similarity | 0.593 | NPC266888 |
Remote Similarity | 0.593 | NPC256312 |
Remote Similarity | 0.593 | NPC209156 |
Remote Similarity | 0.5854 | NPC287693 |
Remote Similarity | 0.573 | NPC59867 |
Remote Similarity | 0.567 | NPC275715 |
Remote Similarity | 0.5647 | NPC322274 |
Remote Similarity | 0.5604 | NPC312315 |
Remote Similarity | 0.5604 | NPC31756 |
TTD   | |
DrugBank   | DB09060 |
ChEMBL   | CHEMBL1689063 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | 85984 |
CAS Number   | 1192500-31-4 |
Molecular Weight   | 265.04 |
ALogP   | -1.9903 |
MLogP   | 1.13 |
XLogP   | -2.07 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 5 |
TPSA   | 139.61 |
RO5 Violation   | 0 |