Drug ID: | NPD9412 |
Drug Name: | RB-6145 |
Molecular Formula: | C8H13BrN4O3 |
Canonical SMILES: | BrCCNCC(Cn1ccnc1N(=O)=O)O |
Standard InCHI: | InChI=1S/C8H13BrN4O3/c9-1-2-10-5-7(14)6-12-4-3-11-8(12)13(15)16/h3-4,7,10,14H,1-2,5-6H2 |
Standard InCHIKey: | TYHFGYCQFVYKHS-UHFFFAOYSA-N |
Max Developmental Stage: | Discontinued |
Max Developmental Stage Source: | TTD |
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
TTD | DIB011917 |
DrugBank | |
ChEMBL | |
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PubChem CID | |
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CAS Number |
Molecular Weight | 292.02 |
ALogP | 0.6774 |
MLogP | 1.46 |
XLogP | 0.554 |
HDA | 4 |
HBD | 2 |
Rotatable Bonds | 10 |
TPSA | 93.22 |
RO5 Violation | 0 |