Drug ID:   | NPD9601 |
Drug Name:   | |
Molecular Formula:   | C9H13N3O4 |
Canonical SMILES:   | OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=N)nc1O |
Standard InCHI:   | InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 |
Standard InCHIKey:   | CKTSBUTUHBMZGZ-SHYZEUOFSA-N |
Max Developmental Stage:   | Approved |
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
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
High Similarity | 1.0 | NPC229249 |
High Similarity | 0.9625 | NPC190334 |
High Similarity | 0.9625 | NPC62927 |
High Similarity | 0.8953 | NPC329384 |
High Similarity | 0.8851 | NPC6166 |
High Similarity | 0.8851 | NPC226769 |
High Similarity | 0.8851 | NPC280946 |
High Similarity | 0.875 | NPC90240 |
High Similarity | 0.875 | NPC120887 |
High Similarity | 0.8652 | NPC328779 |
High Similarity | 0.8588 | NPC328806 |
Intermediate Similarity | 0.8462 | NPC328914 |
Intermediate Similarity | 0.8 | NPC106780 |
Intermediate Similarity | 0.7727 | NPC89051 |
Intermediate Similarity | 0.7727 | NPC43246 |
Intermediate Similarity | 0.7473 | NPC315063 |
Intermediate Similarity | 0.7391 | NPC324390 |
Intermediate Similarity | 0.7349 | NPC315806 |
Intermediate Similarity | 0.7312 | NPC322594 |
Intermediate Similarity | 0.7312 | NPC320249 |
Intermediate Similarity | 0.7176 | NPC469972 |
Intermediate Similarity | 0.7158 | NPC17892 |
Intermediate Similarity | 0.7158 | NPC36985 |
Intermediate Similarity | 0.7111 | NPC112842 |
Intermediate Similarity | 0.7111 | NPC71339 |
Intermediate Similarity | 0.7083 | NPC73765 |
Intermediate Similarity | 0.7083 | NPC283698 |
Remote Similarity | 0.6944 | NPC313813 |
Remote Similarity | 0.6882 | NPC163352 |
Remote Similarity | 0.6882 | NPC210456 |
Remote Similarity | 0.6737 | NPC171116 |
Remote Similarity | 0.6705 | NPC329077 |
Remote Similarity | 0.6629 | NPC325902 |
Remote Similarity | 0.6598 | NPC327344 |
Remote Similarity | 0.6465 | NPC324516 |
Remote Similarity | 0.6465 | NPC318166 |
Remote Similarity | 0.6415 | NPC329277 |
Remote Similarity | 0.64 | NPC317639 |
Remote Similarity | 0.6311 | NPC318142 |
Remote Similarity | 0.6296 | NPC149843 |
Remote Similarity | 0.6296 | NPC155087 |
Remote Similarity | 0.617 | NPC319753 |
Remote Similarity | 0.6146 | NPC325723 |
Remote Similarity | 0.6068 | NPC245534 |
Remote Similarity | 0.5738 | NPC315058 |
Remote Similarity | 0.5673 | NPC216278 |
Remote Similarity | 0.5636 | NPC314398 |
Remote Similarity | 0.5636 | NPC314413 |
Remote Similarity | 0.5636 | NPC239705 |
Remote Similarity | 0.5618 | NPC316445 |
Remote Similarity | 0.56 | NPC313962 |
Molecular Weight   | 227.09 |
ALogP   | -2.1656 |
MLogP   | 1.68 |
XLogP   | -0.005 |
HDA   | 7 |
HBD   | 4 |
Rotatable Bonds   | 5 |
TPSA   | 109.37 |
RO5 Violation   | 0 |