Drug ID:   | NPD9477 |
Drug Name:   | |
Molecular Formula:   | C8H7N3O2 |
Canonical SMILES:   | O=c1[n-]nc(c2c1cccc2N)O |
Standard InCHI:   | InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,(H4,9,10,11,12,13)/p-1 |
Standard InCHIKey:   | XSOMRLURZFICAO-UHFFFAOYSA-M |
Max Developmental Stage:   | Approved |
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 | 0.7985 | NPC229353 |
Intermediate Similarity | 0.7808 | NPC181527 |
Intermediate Similarity | 0.7737 | NPC130931 |
Intermediate Similarity | 0.7566 | NPC259678 |
Intermediate Similarity | 0.75 | NPC159722 |
Intermediate Similarity | 0.7357 | NPC150323 |
Intermediate Similarity | 0.7293 | NPC37584 |
Intermediate Similarity | 0.7181 | NPC253476 |
Intermediate Similarity | 0.716 | NPC27904 |
Intermediate Similarity | 0.7153 | NPC226794 |
Intermediate Similarity | 0.7134 | NPC300596 |
Intermediate Similarity | 0.7134 | NPC237649 |
Intermediate Similarity | 0.7103 | NPC205946 |
Intermediate Similarity | 0.7103 | NPC474926 |
Intermediate Similarity | 0.7039 | NPC316574 |
Remote Similarity | 0.698 | NPC316746 |
Remote Similarity | 0.697 | NPC189116 |
Remote Similarity | 0.6959 | NPC122235 |
Remote Similarity | 0.6948 | NPC314252 |
Remote Similarity | 0.6948 | NPC181526 |
Remote Similarity | 0.6929 | NPC205652 |
Remote Similarity | 0.6909 | NPC88970 |
Remote Similarity | 0.6903 | NPC43477 |
Remote Similarity | 0.6892 | NPC72473 |
Remote Similarity | 0.6892 | NPC58827 |
Remote Similarity | 0.6892 | NPC307437 |
Remote Similarity | 0.6886 | NPC182131 |
Remote Similarity | 0.6859 | NPC472241 |
Remote Similarity | 0.6842 | NPC471743 |
Remote Similarity | 0.6839 | NPC242933 |
Remote Similarity | 0.6839 | NPC472243 |
Remote Similarity | 0.6826 | NPC471130 |
Remote Similarity | 0.6795 | NPC316202 |
Remote Similarity | 0.6784 | NPC475594 |
Remote Similarity | 0.6772 | NPC323798 |
Remote Similarity | 0.6744 | NPC475607 |
Remote Similarity | 0.673 | NPC472242 |
Remote Similarity | 0.6713 | NPC147957 |
Remote Similarity | 0.6711 | NPC314278 |
Remote Similarity | 0.671 | NPC43218 |
Remote Similarity | 0.6705 | NPC474081 |
Remote Similarity | 0.6689 | NPC317758 |
Remote Similarity | 0.6689 | NPC477432 |
Remote Similarity | 0.6689 | NPC194562 |
Remote Similarity | 0.6688 | NPC173295 |
Remote Similarity | 0.6667 | NPC172170 |
Remote Similarity | 0.6667 | NPC475761 |
Remote Similarity | 0.6667 | NPC474041 |
Remote Similarity | 0.6648 | NPC221873 |
Remote Similarity | 0.6645 | NPC314098 |
Remote Similarity | 0.6623 | NPC259098 |
Remote Similarity | 0.6623 | NPC197680 |
Remote Similarity | 0.661 | NPC471742 |
Remote Similarity | 0.6604 | NPC314287 |
Remote Similarity | 0.6601 | NPC476685 |
Remote Similarity | 0.6601 | NPC476687 |
Remote Similarity | 0.6601 | NPC476689 |
Remote Similarity | 0.6584 | NPC146370 |
Remote Similarity | 0.6573 | NPC470550 |
Remote Similarity | 0.6564 | NPC241392 |
Remote Similarity | 0.6541 | NPC301702 |
Remote Similarity | 0.6514 | NPC219848 |
Remote Similarity | 0.6509 | NPC475983 |
Remote Similarity | 0.65 | NPC473815 |
Remote Similarity | 0.6496 | NPC178681 |
Remote Similarity | 0.6494 | NPC303225 |
Remote Similarity | 0.6477 | NPC256268 |
Remote Similarity | 0.6471 | NPC472245 |
Remote Similarity | 0.6463 | NPC144691 |
Remote Similarity | 0.6461 | NPC243058 |
Remote Similarity | 0.6457 | NPC8467 |
Remote Similarity | 0.645 | NPC322644 |
Remote Similarity | 0.6442 | NPC254798 |
Remote Similarity | 0.6441 | NPC475685 |
Remote Similarity | 0.6424 | NPC325013 |
Remote Similarity | 0.6419 | NPC279385 |
Remote Similarity | 0.6419 | NPC179605 |
Remote Similarity | 0.6414 | NPC160179 |
Remote Similarity | 0.6412 | NPC476231 |
Remote Similarity | 0.64 | NPC254698 |
Remote Similarity | 0.638 | NPC470579 |
Remote Similarity | 0.6376 | NPC103292 |
Remote Similarity | 0.6374 | NPC18890 |
Remote Similarity | 0.6369 | NPC470317 |
Remote Similarity | 0.6369 | NPC84317 |
Remote Similarity | 0.6354 | NPC150308 |
Remote Similarity | 0.6354 | NPC90415 |
Remote Similarity | 0.6352 | NPC319645 |
Remote Similarity | 0.6352 | NPC315224 |
Remote Similarity | 0.635 | NPC282895 |
Remote Similarity | 0.6341 | NPC315829 |
Remote Similarity | 0.6339 | NPC471195 |
Remote Similarity | 0.6339 | NPC471196 |
Remote Similarity | 0.6333 | NPC203635 |
Remote Similarity | 0.6331 | NPC38262 |
Remote Similarity | 0.6328 | NPC315631 |
Remote Similarity | 0.6324 | NPC229242 |
Remote Similarity | 0.6322 | NPC471778 |
Remote Similarity | 0.6319 | NPC278434 |
Remote Similarity | 0.6307 | NPC470548 |
Remote Similarity | 0.6304 | NPC92803 |
Remote Similarity | 0.6301 | NPC222982 |
Remote Similarity | 0.6299 | NPC150863 |
Remote Similarity | 0.6296 | NPC308197 |
Remote Similarity | 0.6289 | NPC122553 |
Remote Similarity | 0.6275 | NPC250476 |
Remote Similarity | 0.6273 | NPC2823 |
Remote Similarity | 0.6263 | NPC471944 |
Remote Similarity | 0.6259 | NPC255676 |
Remote Similarity | 0.6258 | NPC280807 |
Remote Similarity | 0.6258 | NPC226662 |
Remote Similarity | 0.6258 | NPC314431 |
Remote Similarity | 0.625 | NPC192533 |
Remote Similarity | 0.625 | NPC471132 |
Remote Similarity | 0.6243 | NPC317727 |
Remote Similarity | 0.6225 | NPC39818 |
Remote Similarity | 0.6221 | NPC472121 |
Remote Similarity | 0.6221 | NPC199737 |
Remote Similarity | 0.6218 | NPC231382 |
Remote Similarity | 0.6213 | NPC114808 |
Remote Similarity | 0.6211 | NPC315051 |
Remote Similarity | 0.6211 | NPC238108 |
Remote Similarity | 0.6209 | NPC474479 |
Remote Similarity | 0.6205 | NPC242000 |
Remote Similarity | 0.6203 | NPC259791 |
Remote Similarity | 0.6203 | NPC476207 |
Remote Similarity | 0.6203 | NPC476206 |
Remote Similarity | 0.6203 | NPC476257 |
Remote Similarity | 0.6203 | NPC476256 |
Remote Similarity | 0.6203 | NPC476129 |
Remote Similarity | 0.6203 | NPC476205 |
Remote Similarity | 0.6203 | NPC476212 |
Remote Similarity | 0.6203 | NPC184437 |
Remote Similarity | 0.6199 | NPC154478 |
Remote Similarity | 0.6199 | NPC103250 |
Remote Similarity | 0.6197 | NPC211439 |
Remote Similarity | 0.6188 | NPC287358 |
Remote Similarity | 0.6187 | NPC284477 |
Remote Similarity | 0.6185 | NPC138293 |
Remote Similarity | 0.6185 | NPC113056 |
Remote Similarity | 0.6182 | NPC324445 |
Remote Similarity | 0.6182 | NPC478039 |
Remote Similarity | 0.6178 | NPC40364 |
Remote Similarity | 0.6178 | NPC207428 |
Remote Similarity | 0.6175 | NPC194040 |
Remote Similarity | 0.617 | NPC476218 |
Remote Similarity | 0.617 | NPC108804 |
Remote Similarity | 0.6169 | NPC322433 |
Remote Similarity | 0.6164 | NPC300299 |
Remote Similarity | 0.6162 | NPC31700 |
Remote Similarity | 0.6162 | NPC313293 |
Remote Similarity | 0.6159 | NPC130797 |
Remote Similarity | 0.614 | NPC211525 |
Remote Similarity | 0.614 | NPC153694 |
Remote Similarity | 0.6138 | NPC275410 |
Remote Similarity | 0.6133 | NPC177684 |
Remote Similarity | 0.6133 | NPC291962 |
Remote Similarity | 0.612 | NPC49184 |
Remote Similarity | 0.6118 | NPC268534 |
Remote Similarity | 0.6114 | NPC278887 |
Remote Similarity | 0.6111 | NPC207554 |
Remote Similarity | 0.6103 | NPC471155 |
Remote Similarity | 0.6102 | NPC126676 |
Remote Similarity | 0.6102 | NPC469671 |
Remote Similarity | 0.6101 | NPC91615 |
Remote Similarity | 0.6093 | NPC112373 |
Remote Similarity | 0.6093 | NPC161956 |
Remote Similarity | 0.6093 | NPC258531 |
Remote Similarity | 0.6092 | NPC204867 |
Remote Similarity | 0.609 | NPC101372 |
Remote Similarity | 0.609 | NPC209389 |
Remote Similarity | 0.6087 | NPC166667 |
Remote Similarity | 0.6085 | NPC472540 |
Remote Similarity | 0.6085 | NPC470787 |
Remote Similarity | 0.6085 | NPC472539 |
Remote Similarity | 0.6077 | NPC39822 |
Remote Similarity | 0.6074 | NPC108800 |
Remote Similarity | 0.6074 | NPC471164 |
Remote Similarity | 0.6071 | NPC270241 |
Remote Similarity | 0.6069 | NPC93653 |
Remote Similarity | 0.6069 | NPC474057 |
Remote Similarity | 0.6067 | NPC177261 |
Remote Similarity | 0.6061 | NPC190945 |
Remote Similarity | 0.6059 | NPC295021 |
Remote Similarity | 0.6056 | NPC9475 |
Remote Similarity | 0.6053 | NPC472542 |
Remote Similarity | 0.6053 | NPC257490 |
Remote Similarity | 0.6053 | NPC472541 |
Remote Similarity | 0.6051 | NPC225400 |
Remote Similarity | 0.6049 | NPC469828 |
Remote Similarity | 0.6045 | NPC62765 |
Remote Similarity | 0.6044 | NPC472163 |
Remote Similarity | 0.6042 | NPC318327 |
Remote Similarity | 0.6042 | NPC85493 |
Remote Similarity | 0.6037 | NPC470090 |
Remote Similarity | 0.6034 | NPC289776 |
Remote Similarity | 0.6034 | NPC328611 |
Remote Similarity | 0.6034 | NPC191863 |
Remote Similarity | 0.6034 | NPC133470 |
Remote Similarity | 0.6034 | NPC248862 |
TTD   | DIB011486 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 176.05 |
ALogP   | -1.4663 |
MLogP   | 1.79 |
XLogP   | 0.805 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 2 |
TPSA   | 75.68 |
RO5 Violation   | 0 |