Drug ID:   | NPD9527 |
Drug Name:   | Apraclonidine Hydrochloride |
Molecular Formula:   | C9H10Cl2N4.ClH |
Canonical SMILES:   | Nc1cc(Cl)c(c(c1)Cl)NC1=NCCN1.Cl |
Standard InCHI:   | InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H |
Standard InCHIKey:   | OTQYGBJVDRBCHC-UHFFFAOYSA-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 |
---|---|---|
Intermediate Similarity | 0.7903 | NPC125416 |
Remote Similarity | 0.6942 | NPC317642 |
Remote Similarity | 0.6613 | NPC316435 |
Remote Similarity | 0.6587 | NPC474430 |
Remote Similarity | 0.6555 | NPC240134 |
Remote Similarity | 0.6466 | NPC134825 |
Remote Similarity | 0.6408 | NPC469949 |
Remote Similarity | 0.625 | NPC321053 |
Remote Similarity | 0.6107 | NPC313362 |
Remote Similarity | 0.6103 | NPC314141 |
Remote Similarity | 0.6083 | NPC229477 |
Remote Similarity | 0.5913 | NPC301874 |
Remote Similarity | 0.5899 | NPC288232 |
Remote Similarity | 0.5746 | NPC313810 |
Remote Similarity | 0.5743 | NPC145754 |
Remote Similarity | 0.5735 | NPC164802 |
Remote Similarity | 0.5714 | NPC216159 |
Remote Similarity | 0.5703 | NPC7067 |
Remote Similarity | 0.5682 | NPC326792 |
Remote Similarity | 0.5676 | NPC252794 |
Remote Similarity | 0.5662 | NPC20322 |
Remote Similarity | 0.5643 | NPC296163 |
Remote Similarity | 0.5625 | NPC204141 |
Molecular Weight   | 244.03 |
ALogP   | 0.0682 |
MLogP   | 1.79 |
XLogP   | 1.366 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 5 |
TPSA   | 62.44 |
RO5 Violation   | 0 |