Drug ID:   | NPD1728 |
Drug Name:   | |
Molecular Formula:   | C15H20N4 |
Canonical SMILES:   | CCN(c1c/c(=NC)/n(c(n1)C)C)c1ccccc1 |
Standard InCHI:   | InChI=1S/C15H20N4/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15/h6-11H,5H2,1-4H3/b16-14+ |
Standard InCHIKey:   | JABSKGQQWUDVRU-JQIJEIRASA-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 | 0.7818 | NPC164802 |
Intermediate Similarity | 0.7807 | NPC288232 |
Intermediate Similarity | 0.7632 | NPC314141 |
Intermediate Similarity | 0.7523 | NPC474430 |
Intermediate Similarity | 0.7227 | NPC313449 |
Intermediate Similarity | 0.7179 | NPC296163 |
Intermediate Similarity | 0.7143 | NPC125416 |
Intermediate Similarity | 0.7129 | NPC134825 |
Intermediate Similarity | 0.7117 | NPC291610 |
Intermediate Similarity | 0.7083 | NPC192209 |
Intermediate Similarity | 0.7034 | NPC187036 |
Intermediate Similarity | 0.7 | NPC317642 |
Remote Similarity | 0.699 | NPC229477 |
Remote Similarity | 0.6931 | NPC307456 |
Remote Similarity | 0.688 | NPC283130 |
Remote Similarity | 0.688 | NPC328683 |
Remote Similarity | 0.6796 | NPC15839 |
Remote Similarity | 0.6718 | NPC476687 |
Remote Similarity | 0.6718 | NPC476685 |
Remote Similarity | 0.6718 | NPC476689 |
Remote Similarity | 0.6692 | NPC300299 |
Remote Similarity | 0.6667 | NPC469949 |
Remote Similarity | 0.6579 | NPC326792 |
Remote Similarity | 0.6566 | NPC66775 |
Remote Similarity | 0.6565 | NPC9856 |
Remote Similarity | 0.6565 | NPC226662 |
Remote Similarity | 0.6525 | NPC20322 |
Remote Similarity | 0.6491 | NPC213774 |
Remote Similarity | 0.6466 | NPC207428 |
Remote Similarity | 0.6462 | NPC252794 |
Remote Similarity | 0.6452 | NPC84268 |
Remote Similarity | 0.6423 | NPC125746 |
Remote Similarity | 0.6423 | NPC83214 |
Remote Similarity | 0.6412 | NPC145754 |
Remote Similarity | 0.637 | NPC120070 |
Remote Similarity | 0.6364 | NPC476160 |
Remote Similarity | 0.6364 | NPC78154 |
Remote Similarity | 0.6356 | NPC313362 |
Remote Similarity | 0.635 | NPC216159 |
Remote Similarity | 0.6348 | NPC75496 |
Remote Similarity | 0.6343 | NPC53044 |
Remote Similarity | 0.6339 | NPC322040 |
Remote Similarity | 0.6339 | NPC476483 |
Remote Similarity | 0.6339 | NPC469330 |
Remote Similarity | 0.6337 | NPC301874 |
Remote Similarity | 0.6333 | NPC231655 |
Remote Similarity | 0.6333 | NPC302790 |
Remote Similarity | 0.6331 | NPC2823 |
Remote Similarity | 0.633 | NPC297532 |
Remote Similarity | 0.6288 | NPC476950 |
Remote Similarity | 0.6288 | NPC75999 |
Remote Similarity | 0.6263 | NPC271732 |
Remote Similarity | 0.624 | NPC143156 |
Remote Similarity | 0.6224 | NPC204141 |
Remote Similarity | 0.622 | NPC81561 |
Remote Similarity | 0.622 | NPC264580 |
Remote Similarity | 0.6216 | NPC92689 |
Remote Similarity | 0.6176 | NPC101165 |
Remote Similarity | 0.6172 | NPC291962 |
Remote Similarity | 0.6172 | NPC177684 |
Remote Similarity | 0.6142 | NPC148140 |
Remote Similarity | 0.614 | NPC108339 |
Remote Similarity | 0.6131 | NPC184437 |
Remote Similarity | 0.6124 | NPC161956 |
Remote Similarity | 0.6124 | NPC258531 |
Remote Similarity | 0.6124 | NPC112373 |
Remote Similarity | 0.6122 | NPC117032 |
Remote Similarity | 0.6117 | NPC271642 |
Remote Similarity | 0.6103 | NPC22079 |
Remote Similarity | 0.6102 | NPC83987 |
Remote Similarity | 0.6087 | NPC471319 |
Remote Similarity | 0.6087 | NPC471320 |
Remote Similarity | 0.6081 | NPC471132 |
Remote Similarity | 0.6069 | NPC143872 |
Remote Similarity | 0.6058 | NPC471322 |
Remote Similarity | 0.6048 | NPC27802 |
Remote Similarity | 0.6031 | NPC265605 |
Remote Similarity | 0.6031 | NPC48564 |
Remote Similarity | 0.6031 | NPC182570 |
Remote Similarity | 0.6028 | NPC207554 |
Remote Similarity | 0.6019 | NPC98976 |
Remote Similarity | 0.6016 | NPC31651 |
Remote Similarity | 0.6 | NPC94167 |
Remote Similarity | 0.6 | NPC150863 |
Remote Similarity | 0.6 | NPC172937 |
Remote Similarity | 0.6 | NPC84317 |
Remote Similarity | 0.6 | NPC328877 |
Remote Similarity | 0.5972 | NPC20144 |
Remote Similarity | 0.5969 | NPC240136 |
Remote Similarity | 0.5969 | NPC471402 |
Remote Similarity | 0.5969 | NPC297486 |
Remote Similarity | 0.5957 | NPC251722 |
Remote Similarity | 0.5957 | NPC314102 |
Remote Similarity | 0.5954 | NPC215519 |
Remote Similarity | 0.5954 | NPC475915 |
Remote Similarity | 0.5954 | NPC257490 |
Remote Similarity | 0.594 | NPC46358 |
Remote Similarity | 0.5935 | NPC77294 |
Remote Similarity | 0.5935 | NPC76540 |
Remote Similarity | 0.5929 | NPC198988 |
Remote Similarity | 0.5929 | NPC471123 |
Remote Similarity | 0.5923 | NPC54102 |
Remote Similarity | 0.5923 | NPC162689 |
Remote Similarity | 0.5923 | NPC91958 |
Remote Similarity | 0.5923 | NPC226143 |
Remote Similarity | 0.5918 | NPC114209 |
Remote Similarity | 0.5913 | NPC7067 |
Remote Similarity | 0.5896 | NPC476322 |
Remote Similarity | 0.5891 | NPC476566 |
Remote Similarity | 0.589 | NPC324445 |
Remote Similarity | 0.5874 | NPC471574 |
Remote Similarity | 0.5874 | NPC104483 |
Remote Similarity | 0.5872 | NPC104070 |
Remote Similarity | 0.587 | NPC282398 |
Remote Similarity | 0.5867 | NPC232798 |
Remote Similarity | 0.5862 | NPC42483 |
Remote Similarity | 0.5854 | NPC434 |
Remote Similarity | 0.5854 | NPC79618 |
Remote Similarity | 0.5849 | NPC317054 |
Remote Similarity | 0.5845 | NPC150259 |
Remote Similarity | 0.5845 | NPC469560 |
Remote Similarity | 0.5839 | NPC472245 |
Remote Similarity | 0.5839 | NPC280807 |
Remote Similarity | 0.5833 | NPC238499 |
Remote Similarity | 0.5833 | NPC59084 |
Remote Similarity | 0.5833 | NPC2949 |
Remote Similarity | 0.5828 | NPC476219 |
Remote Similarity | 0.5828 | NPC476297 |
Remote Similarity | 0.5827 | NPC57051 |
Remote Similarity | 0.5821 | NPC290094 |
Remote Similarity | 0.5817 | NPC154478 |
Remote Similarity | 0.5816 | NPC267508 |
Remote Similarity | 0.5816 | NPC325599 |
Remote Similarity | 0.5814 | NPC313673 |
Remote Similarity | 0.5809 | NPC478079 |
Remote Similarity | 0.5804 | NPC262295 |
Remote Similarity | 0.5802 | NPC143603 |
Remote Similarity | 0.58 | NPC469975 |
Remote Similarity | 0.5793 | NPC63157 |
Remote Similarity | 0.5793 | NPC473868 |
Remote Similarity | 0.5789 | NPC191444 |
Remote Similarity | 0.5782 | NPC469735 |
Remote Similarity | 0.5779 | NPC68650 |
Remote Similarity | 0.5779 | NPC470204 |
Remote Similarity | 0.5778 | NPC122718 |
Remote Similarity | 0.5775 | NPC325252 |
Remote Similarity | 0.5769 | NPC471130 |
Remote Similarity | 0.5764 | NPC88097 |
Remote Similarity | 0.5764 | NPC32002 |
Remote Similarity | 0.5764 | NPC73767 |
Remote Similarity | 0.5764 | NPC315348 |
Remote Similarity | 0.5764 | NPC316811 |
Remote Similarity | 0.5763 | NPC472258 |
Remote Similarity | 0.5758 | NPC279385 |
Remote Similarity | 0.5758 | NPC179605 |
Remote Similarity | 0.5753 | NPC136002 |
Remote Similarity | 0.5752 | NPC111233 |
Remote Similarity | 0.5752 | NPC30445 |
Remote Similarity | 0.5746 | NPC41174 |
Remote Similarity | 0.5743 | NPC469740 |
Remote Similarity | 0.5742 | NPC88970 |
Remote Similarity | 0.5742 | NPC470203 |
Remote Similarity | 0.5739 | NPC470926 |
Remote Similarity | 0.5738 | NPC469974 |
Remote Similarity | 0.5738 | NPC275467 |
Remote Similarity | 0.5736 | NPC218710 |
Remote Similarity | 0.5735 | NPC250476 |
Remote Similarity | 0.5735 | NPC146373 |
Remote Similarity | 0.5735 | NPC245244 |
Remote Similarity | 0.5735 | NPC166424 |
Remote Similarity | 0.5732 | NPC300631 |
Remote Similarity | 0.5732 | NPC49217 |
Remote Similarity | 0.5725 | NPC473417 |
Remote Similarity | 0.5725 | NPC314431 |
Remote Similarity | 0.5714 | NPC103292 |
Remote Similarity | 0.5705 | NPC247987 |
Remote Similarity | 0.5705 | NPC321617 |
Remote Similarity | 0.5703 | NPC235843 |
Remote Similarity | 0.5702 | NPC176858 |
Remote Similarity | 0.5702 | NPC173991 |
Remote Similarity | 0.5701 | NPC12857 |
Remote Similarity | 0.5693 | NPC476140 |
Remote Similarity | 0.5693 | NPC202957 |
Remote Similarity | 0.5693 | NPC169625 |
Remote Similarity | 0.5683 | NPC476131 |
Remote Similarity | 0.5677 | NPC122141 |
Remote Similarity | 0.5676 | NPC469525 |
Remote Similarity | 0.5676 | NPC169016 |
Remote Similarity | 0.5672 | NPC39818 |
Remote Similarity | 0.5664 | NPC218268 |
Remote Similarity | 0.5664 | NPC473031 |
Remote Similarity | 0.5662 | NPC27740 |
Remote Similarity | 0.5659 | NPC205652 |
Remote Similarity | 0.5659 | NPC473901 |
Remote Similarity | 0.5658 | NPC295021 |
Remote Similarity | 0.5655 | NPC110126 |
Remote Similarity | 0.5652 | NPC471311 |
Remote Similarity | 0.5652 | NPC471313 |
Remote Similarity | 0.5646 | NPC320863 |
Remote Similarity | 0.5643 | NPC69914 |
Molecular Weight   | 256.17 |
ALogP   | 0.1726 |
MLogP   | 2.67 |
XLogP   | 4.243 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 7 |
TPSA   | 31.2 |
RO5 Violation   | 0 |