Drug ID:   | NPD459 |
Drug Name:   | |
Molecular Formula:   | C11H11N3O2 |
Canonical SMILES:   | OC(=N)c1cccc(c1O)Cc1cnc[nH]1 |
Standard InCHI:   | InChI=1S/C11H11N3O2/c12-11(16)9-3-1-2-7(10(9)15)4-8-5-13-6-14-8/h1-3,5-6,15H,4H2,(H2,12,16)(H,13,14) |
Standard InCHIKey:   | RLHGFJMGWQXPBW-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 | 0.8118 | NPC282531 |
Intermediate Similarity | 0.794 | NPC471603 |
Intermediate Similarity | 0.772 | NPC242209 |
Intermediate Similarity | 0.7662 | NPC113369 |
Intermediate Similarity | 0.7536 | NPC323244 |
Intermediate Similarity | 0.7526 | NPC314002 |
Intermediate Similarity | 0.7513 | NPC220765 |
Intermediate Similarity | 0.7476 | NPC130570 |
Intermediate Similarity | 0.7474 | NPC204717 |
Intermediate Similarity | 0.7463 | NPC282247 |
Intermediate Similarity | 0.7448 | NPC46580 |
Intermediate Similarity | 0.7443 | NPC171393 |
Intermediate Similarity | 0.7443 | NPC295452 |
Intermediate Similarity | 0.7396 | NPC171171 |
Intermediate Similarity | 0.7395 | NPC328924 |
Intermediate Similarity | 0.7394 | NPC184964 |
Intermediate Similarity | 0.7385 | NPC324149 |
Intermediate Similarity | 0.732 | NPC472289 |
Intermediate Similarity | 0.7296 | NPC99666 |
Intermediate Similarity | 0.7285 | NPC39092 |
Intermediate Similarity | 0.7282 | NPC242923 |
Intermediate Similarity | 0.7211 | NPC96890 |
Intermediate Similarity | 0.7178 | NPC54537 |
Intermediate Similarity | 0.7174 | NPC131718 |
Intermediate Similarity | 0.7163 | NPC128084 |
Intermediate Similarity | 0.7157 | NPC475070 |
Intermediate Similarity | 0.715 | NPC77555 |
Intermediate Similarity | 0.715 | NPC156704 |
Intermediate Similarity | 0.7114 | NPC192315 |
Intermediate Similarity | 0.7085 | NPC106937 |
Intermediate Similarity | 0.7079 | NPC476167 |
Intermediate Similarity | 0.7067 | NPC5145 |
Intermediate Similarity | 0.7044 | NPC45459 |
Intermediate Similarity | 0.7044 | NPC315491 |
Intermediate Similarity | 0.7037 | NPC164664 |
Intermediate Similarity | 0.7026 | NPC74619 |
Intermediate Similarity | 0.7019 | NPC80596 |
Intermediate Similarity | 0.7018 | NPC156003 |
Intermediate Similarity | 0.7005 | NPC102423 |
Intermediate Similarity | 0.7005 | NPC162268 |
Intermediate Similarity | 0.7 | NPC307963 |
Remote Similarity | 0.699 | NPC470500 |
Remote Similarity | 0.6983 | NPC63109 |
Remote Similarity | 0.6977 | NPC473317 |
Remote Similarity | 0.6965 | NPC280638 |
Remote Similarity | 0.6965 | NPC326634 |
Remote Similarity | 0.6961 | NPC121772 |
Remote Similarity | 0.6961 | NPC213308 |
Remote Similarity | 0.6952 | NPC54981 |
Remote Similarity | 0.6931 | NPC251090 |
Remote Similarity | 0.6898 | NPC17305 |
Remote Similarity | 0.689 | NPC476465 |
Remote Similarity | 0.6888 | NPC48938 |
Remote Similarity | 0.6884 | NPC32771 |
Remote Similarity | 0.6884 | NPC250178 |
Remote Similarity | 0.6884 | NPC296527 |
Remote Similarity | 0.6881 | NPC125597 |
Remote Similarity | 0.6878 | NPC176538 |
Remote Similarity | 0.6878 | NPC471178 |
Remote Similarity | 0.6875 | NPC474409 |
Remote Similarity | 0.6869 | NPC238945 |
Remote Similarity | 0.6869 | NPC12100 |
Remote Similarity | 0.686 | NPC200836 |
Remote Similarity | 0.6851 | NPC41982 |
Remote Similarity | 0.685 | NPC76748 |
Remote Similarity | 0.6847 | NPC222018 |
Remote Similarity | 0.6847 | NPC13880 |
Remote Similarity | 0.6845 | NPC230869 |
Remote Similarity | 0.6845 | NPC300238 |
Remote Similarity | 0.6821 | NPC42979 |
Remote Similarity | 0.6816 | NPC92111 |
Remote Similarity | 0.681 | NPC71238 |
Remote Similarity | 0.6806 | NPC308906 |
Remote Similarity | 0.6806 | NPC193267 |
Remote Similarity | 0.6806 | NPC213530 |
Remote Similarity | 0.6804 | NPC224764 |
Remote Similarity | 0.6791 | NPC476041 |
Remote Similarity | 0.6791 | NPC304926 |
Remote Similarity | 0.6791 | NPC212742 |
Remote Similarity | 0.6788 | NPC313791 |
Remote Similarity | 0.6787 | NPC237978 |
Remote Similarity | 0.6772 | NPC224632 |
Remote Similarity | 0.6763 | NPC232727 |
Remote Similarity | 0.6762 | NPC88008 |
Remote Similarity | 0.6754 | NPC49217 |
Remote Similarity | 0.675 | NPC254762 |
Remote Similarity | 0.6745 | NPC11464 |
Remote Similarity | 0.6743 | NPC310118 |
Remote Similarity | 0.6742 | NPC187145 |
Remote Similarity | 0.6735 | NPC72980 |
Remote Similarity | 0.6735 | NPC88363 |
Remote Similarity | 0.6734 | NPC188387 |
Remote Similarity | 0.6734 | NPC163421 |
Remote Similarity | 0.6731 | NPC211813 |
Remote Similarity | 0.672 | NPC25899 |
Remote Similarity | 0.672 | NPC279918 |
Remote Similarity | 0.6717 | NPC212535 |
Remote Similarity | 0.6715 | NPC19872 |
Remote Similarity | 0.6712 | NPC46970 |
Remote Similarity | 0.6684 | NPC48192 |
Remote Similarity | 0.6684 | NPC124542 |
Remote Similarity | 0.6684 | NPC59779 |
Remote Similarity | 0.6684 | NPC282231 |
Remote Similarity | 0.6684 | NPC471177 |
Remote Similarity | 0.6683 | NPC190007 |
Remote Similarity | 0.6667 | NPC54988 |
Remote Similarity | 0.6667 | NPC6215 |
Remote Similarity | 0.6667 | NPC159856 |
Remote Similarity | 0.6667 | NPC144114 |
Remote Similarity | 0.6667 | NPC477891 |
Remote Similarity | 0.6652 | NPC35761 |
Remote Similarity | 0.6652 | NPC160666 |
Remote Similarity | 0.6651 | NPC171787 |
Remote Similarity | 0.6651 | NPC266931 |
Remote Similarity | 0.665 | NPC94943 |
Remote Similarity | 0.6649 | NPC311276 |
Remote Similarity | 0.6649 | NPC473057 |
Remote Similarity | 0.6636 | NPC27041 |
Remote Similarity | 0.6634 | NPC128751 |
Remote Similarity | 0.6634 | NPC246700 |
Remote Similarity | 0.6632 | NPC470204 |
Remote Similarity | 0.6632 | NPC278874 |
Remote Similarity | 0.6631 | NPC469760 |
Remote Similarity | 0.6631 | NPC469763 |
Remote Similarity | 0.6631 | NPC469786 |
Remote Similarity | 0.6631 | NPC469765 |
Remote Similarity | 0.6631 | NPC73952 |
Remote Similarity | 0.6631 | NPC25008 |
Remote Similarity | 0.6631 | NPC259644 |
Remote Similarity | 0.6619 | NPC53144 |
Remote Similarity | 0.6618 | NPC477166 |
Remote Similarity | 0.6618 | NPC304187 |
Remote Similarity | 0.6615 | NPC208060 |
Remote Similarity | 0.6614 | NPC469762 |
Remote Similarity | 0.6612 | NPC77101 |
Remote Similarity | 0.6607 | NPC69843 |
Remote Similarity | 0.6606 | NPC477609 |
Remote Similarity | 0.6605 | NPC219087 |
Remote Similarity | 0.6605 | NPC316981 |
Remote Similarity | 0.6601 | NPC106833 |
Remote Similarity | 0.6601 | NPC83111 |
Remote Similarity | 0.6601 | NPC469497 |
Remote Similarity | 0.6597 | NPC470203 |
Remote Similarity | 0.6596 | NPC212376 |
Remote Similarity | 0.6596 | NPC211572 |
Remote Similarity | 0.6596 | NPC80597 |
Remote Similarity | 0.6596 | NPC70922 |
Remote Similarity | 0.6596 | NPC75540 |
Remote Similarity | 0.6595 | NPC114209 |
Remote Similarity | 0.6594 | NPC477861 |
Remote Similarity | 0.6592 | NPC110151 |
Remote Similarity | 0.6591 | NPC60621 |
Remote Similarity | 0.659 | NPC8022 |
Remote Similarity | 0.659 | NPC470799 |
Remote Similarity | 0.6582 | NPC317054 |
Remote Similarity | 0.658 | NPC49954 |
Remote Similarity | 0.658 | NPC474561 |
Remote Similarity | 0.658 | NPC160105 |
Remote Similarity | 0.6577 | NPC245348 |
Remote Similarity | 0.6575 | NPC136924 |
Remote Similarity | 0.6574 | NPC477610 |
Remote Similarity | 0.657 | NPC74153 |
Remote Similarity | 0.6564 | NPC105758 |
Remote Similarity | 0.6564 | NPC476686 |
Remote Similarity | 0.6564 | NPC476688 |
Remote Similarity | 0.6562 | NPC194640 |
Remote Similarity | 0.6561 | NPC469785 |
Remote Similarity | 0.6558 | NPC246518 |
Remote Similarity | 0.6555 | NPC249040 |
Remote Similarity | 0.6549 | NPC207686 |
Remote Similarity | 0.6546 | NPC63751 |
Remote Similarity | 0.654 | NPC476138 |
Remote Similarity | 0.654 | NPC245816 |
Remote Similarity | 0.654 | NPC476098 |
Remote Similarity | 0.6537 | NPC473342 |
Remote Similarity | 0.6537 | NPC477167 |
Remote Similarity | 0.6535 | NPC62749 |
Remote Similarity | 0.653 | NPC264285 |
Remote Similarity | 0.6528 | NPC294620 |
Remote Similarity | 0.6527 | NPC150447 |
Remote Similarity | 0.6526 | NPC183777 |
Remote Similarity | 0.6524 | NPC24678 |
Remote Similarity | 0.6524 | NPC105818 |
Remote Similarity | 0.6519 | NPC8590 |
Remote Similarity | 0.6517 | NPC284678 |
Remote Similarity | 0.6516 | NPC470502 |
Remote Similarity | 0.6515 | NPC111275 |
Remote Similarity | 0.6514 | NPC170114 |
Remote Similarity | 0.6512 | NPC123976 |
Remote Similarity | 0.6512 | NPC167860 |
Remote Similarity | 0.6509 | NPC477806 |
Remote Similarity | 0.6509 | NPC477795 |
Remote Similarity | 0.6509 | NPC477805 |
Remote Similarity | 0.6509 | NPC477796 |
Remote Similarity | 0.6508 | NPC477633 |
Remote Similarity | 0.6505 | NPC473821 |
Remote Similarity | 0.6504 | NPC476451 |
Remote Similarity | 0.65 | NPC314394 |
Remote Similarity | 0.649 | NPC153042 |
Remote Similarity | 0.6486 | NPC314372 |
Molecular Weight   | 217.09 |
ALogP   | -0.6411 |
MLogP   | 2.12 |
XLogP   | 1.918 |
HDA   | 4 |
HBD   | 4 |
Rotatable Bonds   | 5 |
TPSA   | 92.99 |
RO5 Violation   | 0 |