Drug ID:   | NPD1192 |
Drug Name:   | |
Molecular Formula:   | C14H10FN3 |
Canonical SMILES:   | Fc1ccc(cc1)c1n[nH]cc1c1ccncc1 |
Standard InCHI:   | InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18) |
Standard InCHIKey:   | BILJSHVAAVZERY-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 |
---|---|---|
High Similarity | 0.8931 | NPC471579 |
Intermediate Similarity | 0.8333 | NPC470233 |
Intermediate Similarity | 0.8267 | NPC105127 |
Intermediate Similarity | 0.8258 | NPC469811 |
Intermediate Similarity | 0.8205 | NPC321911 |
Intermediate Similarity | 0.82 | NPC96102 |
Intermediate Similarity | 0.8194 | NPC63545 |
Intermediate Similarity | 0.8158 | NPC110126 |
Intermediate Similarity | 0.8146 | NPC84911 |
Intermediate Similarity | 0.8141 | NPC201380 |
Intermediate Similarity | 0.8141 | NPC179787 |
Intermediate Similarity | 0.8079 | NPC29886 |
Intermediate Similarity | 0.8079 | NPC261195 |
Intermediate Similarity | 0.8077 | NPC288838 |
Intermediate Similarity | 0.805 | NPC325903 |
Intermediate Similarity | 0.8039 | NPC73767 |
Intermediate Similarity | 0.8037 | NPC317105 |
Intermediate Similarity | 0.7987 | NPC469767 |
Intermediate Similarity | 0.7987 | NPC469780 |
Intermediate Similarity | 0.7987 | NPC469783 |
Intermediate Similarity | 0.7987 | NPC279081 |
Intermediate Similarity | 0.7987 | NPC469761 |
Intermediate Similarity | 0.7987 | NPC469779 |
Intermediate Similarity | 0.7987 | NPC469768 |
Intermediate Similarity | 0.7987 | NPC469784 |
Intermediate Similarity | 0.7935 | NPC469766 |
Intermediate Similarity | 0.7933 | NPC82295 |
Intermediate Similarity | 0.7925 | NPC53947 |
Intermediate Similarity | 0.7898 | NPC86288 |
Intermediate Similarity | 0.7885 | NPC190296 |
Intermediate Similarity | 0.7871 | NPC230002 |
Intermediate Similarity | 0.7848 | NPC143872 |
Intermediate Similarity | 0.7805 | NPC470204 |
Intermediate Similarity | 0.7805 | NPC122141 |
Intermediate Similarity | 0.7791 | NPC236711 |
Intermediate Similarity | 0.7785 | NPC314372 |
Intermediate Similarity | 0.7785 | NPC159856 |
Intermediate Similarity | 0.7758 | NPC470203 |
Intermediate Similarity | 0.7756 | NPC115611 |
Intermediate Similarity | 0.7755 | NPC46358 |
Intermediate Similarity | 0.7727 | NPC325252 |
Intermediate Similarity | 0.7703 | NPC27740 |
Intermediate Similarity | 0.7702 | NPC40070 |
Intermediate Similarity | 0.7697 | NPC44773 |
Intermediate Similarity | 0.7697 | NPC215584 |
Intermediate Similarity | 0.7688 | NPC470111 |
Intermediate Similarity | 0.7688 | NPC471957 |
Intermediate Similarity | 0.7683 | NPC216643 |
Intermediate Similarity | 0.7677 | NPC314102 |
Intermediate Similarity | 0.7677 | NPC251722 |
Intermediate Similarity | 0.7662 | NPC198988 |
Intermediate Similarity | 0.7655 | NPC91958 |
Intermediate Similarity | 0.7636 | NPC56765 |
Intermediate Similarity | 0.7636 | NPC135141 |
Intermediate Similarity | 0.7636 | NPC92796 |
Intermediate Similarity | 0.7632 | NPC282398 |
Intermediate Similarity | 0.7607 | NPC138842 |
Intermediate Similarity | 0.7593 | NPC105818 |
Intermediate Similarity | 0.7593 | NPC24678 |
Intermediate Similarity | 0.7564 | NPC150259 |
Intermediate Similarity | 0.756 | NPC274229 |
Intermediate Similarity | 0.7546 | NPC470823 |
Intermediate Similarity | 0.7546 | NPC216713 |
Intermediate Similarity | 0.7545 | NPC225018 |
Intermediate Similarity | 0.7533 | NPC166424 |
Intermediate Similarity | 0.7533 | NPC146373 |
Intermediate Similarity | 0.7533 | NPC245244 |
Intermediate Similarity | 0.7532 | NPC284635 |
Intermediate Similarity | 0.7532 | NPC59084 |
Intermediate Similarity | 0.7516 | NPC169433 |
Intermediate Similarity | 0.7516 | NPC22079 |
Intermediate Similarity | 0.75 | NPC259644 |
Intermediate Similarity | 0.75 | NPC182570 |
Intermediate Similarity | 0.75 | NPC469786 |
Intermediate Similarity | 0.75 | NPC478184 |
Intermediate Similarity | 0.75 | NPC90723 |
Intermediate Similarity | 0.75 | NPC25008 |
Intermediate Similarity | 0.75 | NPC73952 |
Intermediate Similarity | 0.75 | NPC48564 |
Intermediate Similarity | 0.75 | NPC141926 |
Intermediate Similarity | 0.75 | NPC469763 |
Intermediate Similarity | 0.75 | NPC469765 |
Intermediate Similarity | 0.75 | NPC200214 |
Intermediate Similarity | 0.75 | NPC265605 |
Intermediate Similarity | 0.75 | NPC469760 |
Intermediate Similarity | 0.7485 | NPC82331 |
Intermediate Similarity | 0.7484 | NPC63157 |
Intermediate Similarity | 0.7484 | NPC473868 |
Intermediate Similarity | 0.7483 | NPC250361 |
Intermediate Similarity | 0.747 | NPC286427 |
Intermediate Similarity | 0.7468 | NPC101165 |
Intermediate Similarity | 0.7468 | NPC88097 |
Intermediate Similarity | 0.7457 | NPC474958 |
Intermediate Similarity | 0.7455 | NPC75540 |
Intermediate Similarity | 0.7455 | NPC80597 |
Intermediate Similarity | 0.7455 | NPC70922 |
Intermediate Similarity | 0.7455 | NPC212376 |
Intermediate Similarity | 0.7455 | NPC211572 |
Intermediate Similarity | 0.7455 | NPC34844 |
Intermediate Similarity | 0.744 | NPC478185 |
Intermediate Similarity | 0.7427 | NPC97343 |
Intermediate Similarity | 0.7425 | NPC206819 |
Intermediate Similarity | 0.7425 | NPC318065 |
Intermediate Similarity | 0.7425 | NPC41257 |
Intermediate Similarity | 0.7421 | NPC2949 |
Intermediate Similarity | 0.7415 | NPC143603 |
Intermediate Similarity | 0.741 | NPC469785 |
Intermediate Similarity | 0.7389 | NPC218268 |
Intermediate Similarity | 0.7386 | NPC473762 |
Intermediate Similarity | 0.7381 | NPC279918 |
Intermediate Similarity | 0.7365 | NPC469762 |
Intermediate Similarity | 0.7346 | NPC204141 |
Intermediate Similarity | 0.7346 | NPC285731 |
Intermediate Similarity | 0.7342 | NPC125746 |
Intermediate Similarity | 0.7341 | NPC477611 |
Intermediate Similarity | 0.7338 | NPC473587 |
Intermediate Similarity | 0.7337 | NPC282231 |
Intermediate Similarity | 0.7321 | NPC293487 |
Intermediate Similarity | 0.7321 | NPC477591 |
Intermediate Similarity | 0.7305 | NPC476464 |
Intermediate Similarity | 0.7301 | NPC316069 |
Intermediate Similarity | 0.729 | NPC475428 |
Intermediate Similarity | 0.7278 | NPC131718 |
Intermediate Similarity | 0.7267 | NPC63751 |
Intermediate Similarity | 0.7262 | NPC316910 |
Intermediate Similarity | 0.7257 | NPC280852 |
Intermediate Similarity | 0.7256 | NPC21605 |
Intermediate Similarity | 0.7251 | NPC280864 |
Intermediate Similarity | 0.7251 | NPC17751 |
Intermediate Similarity | 0.7246 | NPC476219 |
Intermediate Similarity | 0.7246 | NPC476297 |
Intermediate Similarity | 0.7244 | NPC256893 |
Intermediate Similarity | 0.7244 | NPC475450 |
Intermediate Similarity | 0.7244 | NPC179365 |
Intermediate Similarity | 0.7239 | NPC470440 |
Intermediate Similarity | 0.7232 | NPC164228 |
Intermediate Similarity | 0.7219 | NPC230869 |
Intermediate Similarity | 0.7219 | NPC41174 |
Intermediate Similarity | 0.7209 | NPC54988 |
Intermediate Similarity | 0.7209 | NPC474561 |
Intermediate Similarity | 0.7209 | NPC49954 |
Intermediate Similarity | 0.7197 | NPC473930 |
Intermediate Similarity | 0.7193 | NPC478182 |
Intermediate Similarity | 0.7193 | NPC311276 |
Intermediate Similarity | 0.7191 | NPC307191 |
Intermediate Similarity | 0.7184 | NPC201634 |
Intermediate Similarity | 0.7181 | NPC162689 |
Intermediate Similarity | 0.7181 | NPC54102 |
Intermediate Similarity | 0.7162 | NPC148140 |
Intermediate Similarity | 0.7143 | NPC315348 |
Intermediate Similarity | 0.7143 | NPC316811 |
Intermediate Similarity | 0.7143 | NPC104483 |
Intermediate Similarity | 0.7143 | NPC32002 |
Intermediate Similarity | 0.7126 | NPC194411 |
Intermediate Similarity | 0.7124 | NPC476322 |
Intermediate Similarity | 0.7119 | NPC59269 |
Intermediate Similarity | 0.7117 | NPC20144 |
Intermediate Similarity | 0.7114 | NPC240136 |
Intermediate Similarity | 0.7114 | NPC297486 |
Intermediate Similarity | 0.7114 | NPC81561 |
Intermediate Similarity | 0.7114 | NPC471402 |
Intermediate Similarity | 0.711 | NPC49217 |
Intermediate Similarity | 0.711 | NPC478183 |
Intermediate Similarity | 0.711 | NPC56233 |
Intermediate Similarity | 0.711 | NPC160105 |
Intermediate Similarity | 0.7102 | NPC317054 |
Intermediate Similarity | 0.7095 | NPC191415 |
Intermediate Similarity | 0.7093 | NPC194640 |
Intermediate Similarity | 0.7093 | NPC149265 |
Intermediate Similarity | 0.7093 | NPC102423 |
Intermediate Similarity | 0.7093 | NPC40779 |
Intermediate Similarity | 0.7086 | NPC470498 |
Intermediate Similarity | 0.707 | NPC69914 |
Intermediate Similarity | 0.7069 | NPC201700 |
Intermediate Similarity | 0.7066 | NPC33421 |
Intermediate Similarity | 0.7059 | NPC129721 |
Intermediate Similarity | 0.7056 | NPC48938 |
Intermediate Similarity | 0.7056 | NPC102755 |
Intermediate Similarity | 0.7055 | NPC476454 |
Intermediate Similarity | 0.7051 | NPC89490 |
Intermediate Similarity | 0.7039 | NPC314919 |
Intermediate Similarity | 0.7029 | NPC32534 |
Intermediate Similarity | 0.7029 | NPC91895 |
Intermediate Similarity | 0.7022 | NPC284775 |
Intermediate Similarity | 0.7018 | NPC221786 |
Intermediate Similarity | 0.7018 | NPC475990 |
Intermediate Similarity | 0.7018 | NPC474880 |
Intermediate Similarity | 0.7017 | NPC284678 |
Intermediate Similarity | 0.7006 | NPC37423 |
Intermediate Similarity | 0.7006 | NPC275305 |
Intermediate Similarity | 0.7006 | NPC475105 |
Intermediate Similarity | 0.7006 | NPC329896 |
Intermediate Similarity | 0.7006 | NPC475090 |
Intermediate Similarity | 0.7006 | NPC476131 |
Intermediate Similarity | 0.7 | NPC233936 |
Intermediate Similarity | 0.7 | NPC51054 |
Remote Similarity | 0.6986 | NPC27802 |
Remote Similarity | 0.6978 | NPC99939 |
Remote Similarity | 0.6978 | NPC15102 |
Remote Similarity | 0.6978 | NPC308931 |
Molecular Weight   | 239.09 |
ALogP   | 0.0593 |
MLogP   | 2.56 |
XLogP   | 3.497 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 3 |
TPSA   | 41.57 |
RO5 Violation   | 0 |