Drug ID:   | NPD1299 |
Drug Name:   | |
Molecular Formula:   | C14H16ClN3O |
Canonical SMILES:   | O=C1N=CC(N1c1ccc(cc1)Cl)N1CCCCC1 |
Standard InCHI:   | InChI=1S/C14H16ClN3O/c15-11-4-6-12(7-5-11)18-13(10-16-14(18)19)17-8-2-1-3-9-17/h4-7,10,13H,1-3,8-9H2 |
Standard InCHIKey:   | QVAPXAJYAPCWAI-UHFFFAOYSA-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 | 0.7323 | NPC125416 |
Remote Similarity | 0.6831 | NPC325599 |
Remote Similarity | 0.6667 | NPC326792 |
Remote Similarity | 0.6619 | NPC469949 |
Remote Similarity | 0.6614 | NPC20322 |
Remote Similarity | 0.6507 | NPC469560 |
Remote Similarity | 0.6452 | NPC75496 |
Remote Similarity | 0.6429 | NPC117032 |
Remote Similarity | 0.6349 | NPC291610 |
Remote Similarity | 0.6309 | NPC32002 |
Remote Similarity | 0.6309 | NPC315348 |
Remote Similarity | 0.6259 | NPC471123 |
Remote Similarity | 0.6232 | NPC317564 |
Remote Similarity | 0.6194 | NPC296163 |
Remote Similarity | 0.6172 | NPC474430 |
Remote Similarity | 0.6131 | NPC31651 |
Remote Similarity | 0.6131 | NPC192209 |
Remote Similarity | 0.6122 | NPC313352 |
Remote Similarity | 0.6121 | NPC307456 |
Remote Similarity | 0.6103 | NPC288232 |
Remote Similarity | 0.6074 | NPC187036 |
Remote Similarity | 0.6067 | NPC471312 |
Remote Similarity | 0.6061 | NPC164802 |
Remote Similarity | 0.6061 | NPC116961 |
Remote Similarity | 0.605 | NPC229477 |
Remote Similarity | 0.604 | NPC267508 |
Remote Similarity | 0.6025 | NPC477591 |
Remote Similarity | 0.6017 | NPC134825 |
Remote Similarity | 0.6017 | NPC15839 |
Remote Similarity | 0.6 | NPC321053 |
Remote Similarity | 0.5984 | NPC317642 |
Remote Similarity | 0.5954 | NPC313810 |
Remote Similarity | 0.5931 | NPC478079 |
Remote Similarity | 0.5924 | NPC109787 |
Remote Similarity | 0.5906 | NPC472258 |
Remote Similarity | 0.5901 | NPC476464 |
Remote Similarity | 0.5887 | NPC316582 |
Remote Similarity | 0.5862 | NPC252794 |
Remote Similarity | 0.5857 | NPC264580 |
Remote Similarity | 0.5857 | NPC228515 |
Remote Similarity | 0.5849 | NPC66936 |
Remote Similarity | 0.5839 | NPC314141 |
Remote Similarity | 0.5821 | NPC77294 |
Remote Similarity | 0.5821 | NPC231655 |
Remote Similarity | 0.5806 | NPC476454 |
Remote Similarity | 0.5794 | NPC476483 |
Remote Similarity | 0.5793 | NPC68650 |
Remote Similarity | 0.5786 | NPC313449 |
Remote Similarity | 0.5786 | NPC473329 |
Remote Similarity | 0.5772 | NPC476687 |
Remote Similarity | 0.5772 | NPC207428 |
Remote Similarity | 0.5772 | NPC476689 |
Remote Similarity | 0.5772 | NPC297532 |
Remote Similarity | 0.5772 | NPC476685 |
Remote Similarity | 0.5752 | NPC65408 |
Remote Similarity | 0.5726 | NPC240134 |
Remote Similarity | 0.5725 | NPC329375 |
Remote Similarity | 0.5725 | NPC83987 |
Remote Similarity | 0.5714 | NPC84268 |
Remote Similarity | 0.5714 | NPC145754 |
Remote Similarity | 0.5714 | NPC476950 |
Remote Similarity | 0.5714 | NPC313362 |
Remote Similarity | 0.5704 | NPC302790 |
Remote Similarity | 0.5696 | NPC470440 |
Remote Similarity | 0.5694 | NPC48564 |
Remote Similarity | 0.5694 | NPC265605 |
Remote Similarity | 0.5694 | NPC182570 |
Remote Similarity | 0.5692 | NPC213774 |
Remote Similarity | 0.568 | NPC78154 |
Remote Similarity | 0.5671 | NPC477887 |
Remote Similarity | 0.5671 | NPC222029 |
Remote Similarity | 0.5655 | NPC328683 |
Remote Similarity | 0.5655 | NPC283130 |
Remote Similarity | 0.5652 | NPC66775 |
Remote Similarity | 0.5643 | NPC143156 |
Remote Similarity | 0.5638 | NPC9856 |
Remote Similarity | 0.5636 | NPC276085 |
Remote Similarity | 0.5634 | NPC240136 |
Remote Similarity | 0.5634 | NPC297486 |
Remote Similarity | 0.5634 | NPC471402 |
Remote Similarity | 0.5629 | NPC324611 |
Remote Similarity | 0.5625 | NPC475915 |
Remote Similarity | 0.5616 | NPC46358 |
Remote Similarity | 0.561 | NPC315257 |
Molecular Weight   | 277.10 |
ALogP   | -0.7425 |
MLogP   | 2.45 |
XLogP   | 2.958 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 3 |
TPSA   | 35.91 |
RO5 Violation   | 0 |