Drug ID:   | NPD966 |
Drug Name:   | |
Molecular Formula:   | C13H12N4O |
Canonical SMILES:   | OC1=NN=C(CC1)c1ccc(cc1)n1cncc1 |
Standard InCHI:   | InChI=1S/C13H12N4O/c18-13-6-5-12(15-16-13)10-1-3-11(4-2-10)17-8-7-14-9-17/h1-4,7-9H,5-6H2,(H,16,18) |
Standard InCHIKey:   | VXMYWVMXSWJFCV-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 | 0.8187 | NPC317054 |
Intermediate Similarity | 0.7692 | NPC472289 |
Intermediate Similarity | 0.7515 | NPC469975 |
Intermediate Similarity | 0.7514 | NPC225018 |
Intermediate Similarity | 0.75 | NPC300238 |
Intermediate Similarity | 0.75 | NPC282531 |
Intermediate Similarity | 0.7457 | NPC279918 |
Intermediate Similarity | 0.7449 | NPC54981 |
Intermediate Similarity | 0.7414 | NPC282231 |
Intermediate Similarity | 0.7399 | NPC293487 |
Intermediate Similarity | 0.7356 | NPC122141 |
Intermediate Similarity | 0.7356 | NPC470204 |
Intermediate Similarity | 0.7341 | NPC129721 |
Intermediate Similarity | 0.7337 | NPC114209 |
Intermediate Similarity | 0.7326 | NPC120070 |
Intermediate Similarity | 0.7314 | NPC470203 |
Intermediate Similarity | 0.7296 | NPC71238 |
Intermediate Similarity | 0.7288 | NPC474561 |
Intermediate Similarity | 0.7288 | NPC54988 |
Intermediate Similarity | 0.7288 | NPC49217 |
Intermediate Similarity | 0.7288 | NPC49954 |
Intermediate Similarity | 0.7286 | NPC282247 |
Intermediate Similarity | 0.7278 | NPC469938 |
Intermediate Similarity | 0.7278 | NPC143872 |
Intermediate Similarity | 0.7273 | NPC478182 |
Intermediate Similarity | 0.7273 | NPC478184 |
Intermediate Similarity | 0.7267 | NPC25008 |
Intermediate Similarity | 0.7267 | NPC469763 |
Intermediate Similarity | 0.7267 | NPC73952 |
Intermediate Similarity | 0.7267 | NPC469760 |
Intermediate Similarity | 0.7267 | NPC469786 |
Intermediate Similarity | 0.7267 | NPC259644 |
Intermediate Similarity | 0.7267 | NPC469765 |
Intermediate Similarity | 0.7247 | NPC63751 |
Intermediate Similarity | 0.7236 | NPC471603 |
Intermediate Similarity | 0.7235 | NPC470111 |
Intermediate Similarity | 0.7225 | NPC212376 |
Intermediate Similarity | 0.7225 | NPC80597 |
Intermediate Similarity | 0.7225 | NPC70922 |
Intermediate Similarity | 0.7225 | NPC75540 |
Intermediate Similarity | 0.7225 | NPC211572 |
Intermediate Similarity | 0.7222 | NPC324611 |
Intermediate Similarity | 0.7216 | NPC478185 |
Intermediate Similarity | 0.7207 | NPC164664 |
Intermediate Similarity | 0.7196 | NPC477167 |
Intermediate Similarity | 0.7196 | NPC473342 |
Intermediate Similarity | 0.7191 | NPC478183 |
Intermediate Similarity | 0.7184 | NPC469785 |
Intermediate Similarity | 0.7175 | NPC194640 |
Intermediate Similarity | 0.7151 | NPC476341 |
Intermediate Similarity | 0.7143 | NPC469762 |
Intermediate Similarity | 0.7135 | NPC48938 |
Intermediate Similarity | 0.712 | NPC24864 |
Intermediate Similarity | 0.7118 | NPC314372 |
Intermediate Similarity | 0.7111 | NPC32534 |
Intermediate Similarity | 0.7111 | NPC91895 |
Intermediate Similarity | 0.7104 | NPC59269 |
Intermediate Similarity | 0.7101 | NPC190296 |
Intermediate Similarity | 0.7095 | NPC160105 |
Intermediate Similarity | 0.7076 | NPC63545 |
Intermediate Similarity | 0.7065 | NPC265710 |
Intermediate Similarity | 0.7062 | NPC131718 |
Intermediate Similarity | 0.7035 | NPC179787 |
Intermediate Similarity | 0.7035 | NPC469811 |
Intermediate Similarity | 0.7035 | NPC201380 |
Intermediate Similarity | 0.7027 | NPC16659 |
Intermediate Similarity | 0.7018 | NPC159856 |
Intermediate Similarity | 0.7015 | NPC242923 |
Intermediate Similarity | 0.7012 | NPC256893 |
Intermediate Similarity | 0.7011 | NPC240088 |
Intermediate Similarity | 0.7011 | NPC473380 |
Intermediate Similarity | 0.7011 | NPC248454 |
Intermediate Similarity | 0.701 | NPC212213 |
Intermediate Similarity | 0.7006 | NPC125746 |
Intermediate Similarity | 0.7006 | NPC150259 |
Intermediate Similarity | 0.7006 | NPC230869 |
Intermediate Similarity | 0.7 | NPC56233 |
Remote Similarity | 0.6994 | NPC321911 |
Remote Similarity | 0.6983 | NPC311276 |
Remote Similarity | 0.6975 | NPC471313 |
Remote Similarity | 0.6975 | NPC471311 |
Remote Similarity | 0.6968 | NPC15102 |
Remote Similarity | 0.6967 | NPC69843 |
Remote Similarity | 0.6961 | NPC201700 |
Remote Similarity | 0.695 | NPC116555 |
Remote Similarity | 0.694 | NPC314603 |
Remote Similarity | 0.6937 | NPC46358 |
Remote Similarity | 0.6932 | NPC476297 |
Remote Similarity | 0.6932 | NPC476219 |
Remote Similarity | 0.6931 | NPC62749 |
Remote Similarity | 0.6927 | NPC477166 |
Remote Similarity | 0.6927 | NPC304187 |
Remote Similarity | 0.6923 | NPC194411 |
Remote Similarity | 0.6923 | NPC239954 |
Remote Similarity | 0.6919 | NPC326575 |
Remote Similarity | 0.6915 | NPC108011 |
Remote Similarity | 0.691 | NPC477591 |
Remote Similarity | 0.6905 | NPC314102 |
Remote Similarity | 0.6905 | NPC251722 |
Remote Similarity | 0.6904 | NPC469308 |
Remote Similarity | 0.6901 | NPC42483 |
Remote Similarity | 0.6898 | NPC30540 |
Remote Similarity | 0.6893 | NPC51054 |
Remote Similarity | 0.6891 | NPC198673 |
Remote Similarity | 0.6889 | NPC102423 |
Remote Similarity | 0.6882 | NPC12649 |
Remote Similarity | 0.6875 | NPC325903 |
Remote Similarity | 0.6869 | NPC211813 |
Remote Similarity | 0.6868 | NPC78020 |
Remote Similarity | 0.6868 | NPC278874 |
Remote Similarity | 0.6862 | NPC163055 |
Remote Similarity | 0.6857 | NPC24678 |
Remote Similarity | 0.6857 | NPC40070 |
Remote Similarity | 0.6857 | NPC105818 |
Remote Similarity | 0.6854 | NPC236711 |
Remote Similarity | 0.6848 | NPC208060 |
Remote Similarity | 0.6845 | NPC96102 |
Remote Similarity | 0.6845 | NPC216159 |
Remote Similarity | 0.6842 | NPC94752 |
Remote Similarity | 0.684 | NPC156003 |
Remote Similarity | 0.6839 | NPC471957 |
Remote Similarity | 0.6837 | NPC265576 |
Remote Similarity | 0.6837 | NPC474916 |
Remote Similarity | 0.6834 | NPC53144 |
Remote Similarity | 0.6833 | NPC16667 |
Remote Similarity | 0.6833 | NPC224632 |
Remote Similarity | 0.6825 | NPC284678 |
Remote Similarity | 0.6825 | NPC165495 |
Remote Similarity | 0.6825 | NPC228835 |
Remote Similarity | 0.6824 | NPC110126 |
Remote Similarity | 0.6824 | NPC73767 |
Remote Similarity | 0.6821 | NPC242209 |
Remote Similarity | 0.6821 | NPC204141 |
Remote Similarity | 0.6813 | NPC265605 |
Remote Similarity | 0.6813 | NPC48564 |
Remote Similarity | 0.6813 | NPC182570 |
Remote Similarity | 0.6811 | NPC203468 |
Remote Similarity | 0.6811 | NPC275305 |
Remote Similarity | 0.6811 | NPC37423 |
Remote Similarity | 0.6811 | NPC110500 |
Remote Similarity | 0.6811 | NPC149155 |
Remote Similarity | 0.6809 | NPC307191 |
Remote Similarity | 0.6807 | NPC82295 |
Remote Similarity | 0.6805 | NPC84911 |
Remote Similarity | 0.6805 | NPC105127 |
Remote Similarity | 0.6804 | NPC39092 |
Remote Similarity | 0.6802 | NPC20144 |
Remote Similarity | 0.68 | NPC473376 |
Remote Similarity | 0.6798 | NPC285469 |
Remote Similarity | 0.6796 | NPC40779 |
Remote Similarity | 0.6793 | NPC105758 |
Remote Similarity | 0.6793 | NPC476686 |
Remote Similarity | 0.6793 | NPC476688 |
Remote Similarity | 0.6791 | NPC248462 |
Remote Similarity | 0.6791 | NPC11126 |
Remote Similarity | 0.6789 | NPC163421 |
Remote Similarity | 0.6789 | NPC188387 |
Remote Similarity | 0.6788 | NPC473763 |
Remote Similarity | 0.6788 | NPC117244 |
Remote Similarity | 0.6782 | NPC478186 |
Remote Similarity | 0.6779 | NPC308906 |
Remote Similarity | 0.6774 | NPC267885 |
Remote Similarity | 0.6771 | NPC213629 |
Remote Similarity | 0.6765 | NPC72956 |
Remote Similarity | 0.6758 | NPC17751 |
Remote Similarity | 0.6758 | NPC280864 |
Remote Similarity | 0.6754 | NPC474707 |
Remote Similarity | 0.6753 | NPC324149 |
Remote Similarity | 0.6751 | NPC168911 |
Remote Similarity | 0.675 | NPC200836 |
Remote Similarity | 0.6747 | NPC282398 |
Remote Similarity | 0.6746 | NPC261195 |
Remote Similarity | 0.6746 | NPC29886 |
Remote Similarity | 0.6738 | NPC151939 |
Remote Similarity | 0.6738 | NPC64436 |
Remote Similarity | 0.6738 | NPC68354 |
Remote Similarity | 0.6734 | NPC54537 |
Remote Similarity | 0.6732 | NPC6865 |
Remote Similarity | 0.6732 | NPC471193 |
Remote Similarity | 0.6732 | NPC471194 |
Remote Similarity | 0.6732 | NPC153980 |
Remote Similarity | 0.673 | NPC130570 |
Remote Similarity | 0.6724 | NPC285731 |
Remote Similarity | 0.6723 | NPC216713 |
Remote Similarity | 0.6722 | NPC92796 |
Remote Similarity | 0.6722 | NPC67056 |
Remote Similarity | 0.6722 | NPC135141 |
Remote Similarity | 0.672 | NPC233936 |
Remote Similarity | 0.672 | NPC477891 |
Remote Similarity | 0.6719 | NPC17059 |
Remote Similarity | 0.6719 | NPC204565 |
Remote Similarity | 0.6719 | NPC254762 |
Remote Similarity | 0.6717 | NPC81535 |
Remote Similarity | 0.6707 | NPC101165 |
Remote Similarity | 0.6707 | NPC471322 |
Remote Similarity | 0.6704 | NPC141353 |
Remote Similarity | 0.6703 | NPC470498 |
Remote Similarity | 0.6703 | NPC162268 |
Remote Similarity | 0.6702 | NPC176199 |
Remote Similarity | 0.6702 | NPC126709 |
Molecular Weight   | 240.10 |
ALogP   | -0.1044 |
MLogP   | 2.34 |
XLogP   | 2.634 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 3 |
TPSA   | 62.25 |
RO5 Violation   | 0 |