Drug ID:   | NPD1332 |
Drug Name:   | |
Molecular Formula:   | C14H17N5 |
Canonical SMILES:   | CN(CCc1c[nH]c2c1cc(cc2)n1cnnc1)C |
Standard InCHI:   | InChI=1S/C14H17N5/c1-18(2)6-5-11-8-15-14-4-3-12(7-13(11)14)19-9-16-17-10-19/h3-4,7-10,15H,5-6H2,1-2H3 |
Standard InCHIKey:   | IGNXHSPBUUSUHB-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 | 0.8086 | NPC73767 |
Intermediate Similarity | 0.8084 | NPC53947 |
Intermediate Similarity | 0.807 | NPC470204 |
Intermediate Similarity | 0.8023 | NPC470203 |
Intermediate Similarity | 0.8012 | NPC288838 |
Intermediate Similarity | 0.8012 | NPC143872 |
Intermediate Similarity | 0.7989 | NPC49217 |
Intermediate Similarity | 0.7975 | NPC110126 |
Intermediate Similarity | 0.7963 | NPC84911 |
Intermediate Similarity | 0.7933 | NPC265710 |
Intermediate Similarity | 0.7927 | NPC469783 |
Intermediate Similarity | 0.7927 | NPC469767 |
Intermediate Similarity | 0.7927 | NPC469761 |
Intermediate Similarity | 0.7927 | NPC469780 |
Intermediate Similarity | 0.7927 | NPC469768 |
Intermediate Similarity | 0.7927 | NPC469784 |
Intermediate Similarity | 0.7927 | NPC469779 |
Intermediate Similarity | 0.7901 | NPC261195 |
Intermediate Similarity | 0.7901 | NPC29886 |
Intermediate Similarity | 0.7901 | NPC96102 |
Intermediate Similarity | 0.7889 | NPC16659 |
Intermediate Similarity | 0.7879 | NPC469766 |
Intermediate Similarity | 0.7853 | NPC105127 |
Intermediate Similarity | 0.7778 | NPC240088 |
Intermediate Similarity | 0.7778 | NPC473380 |
Intermediate Similarity | 0.7765 | NPC317054 |
Intermediate Similarity | 0.7759 | NPC122141 |
Intermediate Similarity | 0.7746 | NPC216643 |
Intermediate Similarity | 0.7738 | NPC314372 |
Intermediate Similarity | 0.7725 | NPC190296 |
Intermediate Similarity | 0.7711 | NPC279081 |
Intermediate Similarity | 0.7706 | NPC321911 |
Intermediate Similarity | 0.7701 | NPC135141 |
Intermediate Similarity | 0.7701 | NPC92796 |
Intermediate Similarity | 0.7654 | NPC82295 |
Intermediate Similarity | 0.7647 | NPC179787 |
Intermediate Similarity | 0.7647 | NPC469811 |
Intermediate Similarity | 0.7647 | NPC201380 |
Intermediate Similarity | 0.7633 | NPC204141 |
Intermediate Similarity | 0.7605 | NPC230002 |
Intermediate Similarity | 0.76 | NPC318065 |
Intermediate Similarity | 0.76 | NPC300238 |
Intermediate Similarity | 0.76 | NPC206819 |
Intermediate Similarity | 0.76 | NPC56765 |
Intermediate Similarity | 0.7588 | NPC63545 |
Intermediate Similarity | 0.7572 | NPC200214 |
Intermediate Similarity | 0.7558 | NPC24678 |
Intermediate Similarity | 0.7558 | NPC105818 |
Intermediate Similarity | 0.7544 | NPC471957 |
Intermediate Similarity | 0.7543 | NPC286427 |
Intermediate Similarity | 0.753 | NPC125746 |
Intermediate Similarity | 0.7529 | NPC159856 |
Intermediate Similarity | 0.7514 | NPC470233 |
Intermediate Similarity | 0.75 | NPC41257 |
Intermediate Similarity | 0.7472 | NPC90723 |
Intermediate Similarity | 0.7472 | NPC317105 |
Intermediate Similarity | 0.7471 | NPC469765 |
Intermediate Similarity | 0.7471 | NPC259644 |
Intermediate Similarity | 0.7471 | NPC469760 |
Intermediate Similarity | 0.7471 | NPC325903 |
Intermediate Similarity | 0.7471 | NPC469763 |
Intermediate Similarity | 0.7471 | NPC469786 |
Intermediate Similarity | 0.7471 | NPC25008 |
Intermediate Similarity | 0.7471 | NPC73952 |
Intermediate Similarity | 0.7459 | NPC307191 |
Intermediate Similarity | 0.7458 | NPC44773 |
Intermediate Similarity | 0.7458 | NPC215584 |
Intermediate Similarity | 0.7432 | NPC280852 |
Intermediate Similarity | 0.743 | NPC17751 |
Intermediate Similarity | 0.743 | NPC280864 |
Intermediate Similarity | 0.7429 | NPC70922 |
Intermediate Similarity | 0.7429 | NPC80597 |
Intermediate Similarity | 0.7429 | NPC212376 |
Intermediate Similarity | 0.7429 | NPC34844 |
Intermediate Similarity | 0.7429 | NPC75540 |
Intermediate Similarity | 0.7429 | NPC211572 |
Intermediate Similarity | 0.7425 | NPC150259 |
Intermediate Similarity | 0.7418 | NPC477611 |
Intermediate Similarity | 0.7414 | NPC470823 |
Intermediate Similarity | 0.7405 | NPC314919 |
Intermediate Similarity | 0.7387 | NPC116555 |
Intermediate Similarity | 0.7371 | NPC141926 |
Intermediate Similarity | 0.7345 | NPC236711 |
Intermediate Similarity | 0.733 | NPC476297 |
Intermediate Similarity | 0.733 | NPC476219 |
Intermediate Similarity | 0.7318 | NPC225018 |
Intermediate Similarity | 0.7314 | NPC216713 |
Intermediate Similarity | 0.7308 | NPC194411 |
Intermediate Similarity | 0.7305 | NPC198988 |
Intermediate Similarity | 0.7297 | NPC59269 |
Intermediate Similarity | 0.7288 | NPC469785 |
Intermediate Similarity | 0.7273 | NPC22079 |
Intermediate Similarity | 0.7262 | NPC325252 |
Intermediate Similarity | 0.7262 | NPC218268 |
Intermediate Similarity | 0.7254 | NPC188821 |
Intermediate Similarity | 0.7254 | NPC474180 |
Intermediate Similarity | 0.7247 | NPC469762 |
Intermediate Similarity | 0.7207 | NPC221786 |
Intermediate Similarity | 0.7207 | NPC474880 |
Intermediate Similarity | 0.7207 | NPC475990 |
Intermediate Similarity | 0.7206 | NPC282247 |
Intermediate Similarity | 0.7198 | NPC160105 |
Intermediate Similarity | 0.7193 | NPC115611 |
Intermediate Similarity | 0.7193 | NPC59084 |
Intermediate Similarity | 0.7193 | NPC2949 |
Intermediate Similarity | 0.7189 | NPC37423 |
Intermediate Similarity | 0.7189 | NPC275305 |
Intermediate Similarity | 0.7182 | NPC311276 |
Intermediate Similarity | 0.7174 | NPC82331 |
Intermediate Similarity | 0.7167 | NPC229173 |
Intermediate Similarity | 0.7159 | NPC40070 |
Intermediate Similarity | 0.7151 | NPC63157 |
Intermediate Similarity | 0.7151 | NPC473868 |
Intermediate Similarity | 0.7143 | NPC114209 |
Intermediate Similarity | 0.7135 | NPC88097 |
Intermediate Similarity | 0.7134 | NPC250361 |
Intermediate Similarity | 0.7127 | NPC282231 |
Intermediate Similarity | 0.7126 | NPC475450 |
Intermediate Similarity | 0.7118 | NPC314102 |
Intermediate Similarity | 0.7118 | NPC251722 |
Intermediate Similarity | 0.7112 | NPC68354 |
Intermediate Similarity | 0.7108 | NPC473587 |
Intermediate Similarity | 0.7107 | NPC474389 |
Intermediate Similarity | 0.7105 | NPC108011 |
Intermediate Similarity | 0.7104 | NPC474561 |
Intermediate Similarity | 0.7104 | NPC49954 |
Intermediate Similarity | 0.7101 | NPC267811 |
Intermediate Similarity | 0.7099 | NPC41174 |
Intermediate Similarity | 0.7097 | NPC280297 |
Intermediate Similarity | 0.7097 | NPC471579 |
Intermediate Similarity | 0.7088 | NPC247987 |
Intermediate Similarity | 0.7088 | NPC149265 |
Intermediate Similarity | 0.7088 | NPC40779 |
Intermediate Similarity | 0.7086 | NPC316069 |
Intermediate Similarity | 0.7074 | NPC176199 |
Intermediate Similarity | 0.7074 | NPC215795 |
Intermediate Similarity | 0.7072 | NPC279918 |
Intermediate Similarity | 0.7072 | NPC131718 |
Intermediate Similarity | 0.7068 | NPC15102 |
Intermediate Similarity | 0.7068 | NPC308931 |
Intermediate Similarity | 0.7068 | NPC99939 |
Intermediate Similarity | 0.7066 | NPC475428 |
Intermediate Similarity | 0.7065 | NPC63751 |
Intermediate Similarity | 0.7062 | NPC33421 |
Intermediate Similarity | 0.7059 | NPC474958 |
Intermediate Similarity | 0.7049 | NPC274229 |
Intermediate Similarity | 0.7048 | NPC473762 |
Intermediate Similarity | 0.7045 | NPC470111 |
Intermediate Similarity | 0.7043 | NPC314603 |
Intermediate Similarity | 0.7043 | NPC313791 |
Intermediate Similarity | 0.7037 | NPC164228 |
Intermediate Similarity | 0.7027 | NPC97343 |
Intermediate Similarity | 0.7026 | NPC314058 |
Intermediate Similarity | 0.7026 | NPC316018 |
Intermediate Similarity | 0.7026 | NPC315617 |
Intermediate Similarity | 0.7026 | NPC316359 |
Intermediate Similarity | 0.7024 | NPC179365 |
Intermediate Similarity | 0.7021 | NPC284775 |
Intermediate Similarity | 0.7017 | NPC230869 |
Intermediate Similarity | 0.701 | NPC231536 |
Intermediate Similarity | 0.7 | NPC469308 |
Remote Similarity | 0.6983 | NPC232798 |
Remote Similarity | 0.698 | NPC473376 |
Remote Similarity | 0.6977 | NPC69843 |
Remote Similarity | 0.6973 | NPC201700 |
Remote Similarity | 0.6959 | NPC321708 |
Remote Similarity | 0.6959 | NPC213629 |
Remote Similarity | 0.6949 | NPC21605 |
Remote Similarity | 0.6944 | NPC477815 |
Remote Similarity | 0.6942 | NPC54981 |
Remote Similarity | 0.6939 | NPC477166 |
Remote Similarity | 0.6939 | NPC477167 |
Remote Similarity | 0.6939 | NPC304187 |
Remote Similarity | 0.6939 | NPC473342 |
Remote Similarity | 0.6935 | NPC474897 |
Remote Similarity | 0.6932 | NPC470440 |
Remote Similarity | 0.6931 | NPC14113 |
Remote Similarity | 0.6931 | NPC145885 |
Remote Similarity | 0.6931 | NPC84827 |
Remote Similarity | 0.6919 | NPC54988 |
Remote Similarity | 0.6915 | NPC293216 |
Remote Similarity | 0.691 | NPC282531 |
Remote Similarity | 0.691 | NPC2272 |
Remote Similarity | 0.6906 | NPC51054 |
Remote Similarity | 0.6902 | NPC194640 |
Remote Similarity | 0.6902 | NPC102423 |
Remote Similarity | 0.6901 | NPC130570 |
Remote Similarity | 0.6898 | NPC470498 |
Remote Similarity | 0.6895 | NPC11126 |
Remote Similarity | 0.6891 | NPC188387 |
Remote Similarity | 0.6891 | NPC163421 |
Remote Similarity | 0.6882 | NPC473930 |
Remote Similarity | 0.6879 | NPC169433 |
Remote Similarity | 0.6864 | NPC282398 |
Remote Similarity | 0.6857 | NPC476454 |
Remote Similarity | 0.6856 | NPC94752 |
Remote Similarity | 0.6848 | NPC46358 |
Remote Similarity | 0.6842 | NPC248454 |
Remote Similarity | 0.6839 | NPC312092 |
Remote Similarity | 0.6836 | NPC285731 |
Molecular Weight   | 255.15 |
ALogP   | 0.0778 |
MLogP   | 2.45 |
XLogP   | 1.804 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 6 |
TPSA   | 49.22 |
RO5 Violation   | 0 |