Drug ID:   | NPD244 |
Drug Name:   | |
Molecular Formula:   | C10H13N3O4 |
Canonical SMILES:   | OCC1=C[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)nc1O |
Standard InCHI:   | InChI=1S/C10H13N3O4/c11-7-1-2-13(10(17)12-7)6-3-5(4-14)8(15)9(6)16/h1-3,6,8-9,14-16H,4H2,(H2,11,12,17)/t6-,8-,9+/m1/s1 |
Standard InCHIKey:   | DUJGMZAICVPCBJ-VDAHYXPESA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 |
---|---|---|
Intermediate Similarity | 0.7228 | NPC62927 |
Intermediate Similarity | 0.7228 | NPC190334 |
Remote Similarity | 0.699 | NPC328806 |
Remote Similarity | 0.6931 | NPC229249 |
Remote Similarity | 0.6759 | NPC6166 |
Remote Similarity | 0.6759 | NPC280946 |
Remote Similarity | 0.6759 | NPC226769 |
Remote Similarity | 0.6697 | NPC90240 |
Remote Similarity | 0.6697 | NPC120887 |
Remote Similarity | 0.6636 | NPC328779 |
Remote Similarity | 0.6518 | NPC328914 |
Remote Similarity | 0.64 | NPC245534 |
Remote Similarity | 0.6364 | NPC329384 |
Remote Similarity | 0.626 | NPC313813 |
Remote Similarity | 0.6202 | NPC315058 |
Remote Similarity | 0.6168 | NPC43246 |
Remote Similarity | 0.6168 | NPC89051 |
Remote Similarity | 0.61 | NPC314678 |
Remote Similarity | 0.6087 | NPC315170 |
Remote Similarity | 0.6061 | NPC313962 |
Remote Similarity | 0.5981 | NPC228638 |
Remote Similarity | 0.5963 | NPC163352 |
Remote Similarity | 0.5963 | NPC210456 |
Remote Similarity | 0.5905 | NPC314762 |
Remote Similarity | 0.5888 | NPC106780 |
Remote Similarity | 0.5856 | NPC316186 |
Remote Similarity | 0.5789 | NPC17892 |
Remote Similarity | 0.5789 | NPC36985 |
Remote Similarity | 0.576 | NPC478024 |
Remote Similarity | 0.575 | NPC55336 |
Remote Similarity | 0.5739 | NPC73765 |
Remote Similarity | 0.5739 | NPC283698 |
Remote Similarity | 0.5738 | NPC313272 |
Remote Similarity | 0.5738 | NPC319537 |
Remote Similarity | 0.5714 | NPC315063 |
Remote Similarity | 0.5688 | NPC71339 |
Remote Similarity | 0.5688 | NPC112842 |
Remote Similarity | 0.5673 | NPC217095 |
Remote Similarity | 0.5673 | NPC264417 |
Remote Similarity | 0.5656 | NPC471259 |
Remote Similarity | 0.5652 | NPC318142 |
Remote Similarity | 0.5639 | NPC36254 |
Remote Similarity | 0.561 | NPC315426 |
Remote Similarity | 0.56 | NPC251122 |
Molecular Weight   | 239.09 |
ALogP   | -2.0942 |
MLogP   | 1.79 |
XLogP   | -0.335 |
HDA   | 7 |
HBD   | 5 |
Rotatable Bonds   | 6 |
TPSA   | 120.37 |
RO5 Violation   | 0 |