Drug ID:   | NPD546 |
Drug Name:   | |
Molecular Formula:   | C11H15N5O3 |
Canonical SMILES:   | OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N |
Standard InCHI:   | InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1 |
Standard InCHIKey:   | UGRNVLGKAGREKS-GCXDCGAKSA-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 | 1.0 | NPC93365 |
Intermediate Similarity | 0.8456 | NPC107374 |
Intermediate Similarity | 0.8456 | NPC21448 |
Intermediate Similarity | 0.8456 | NPC156461 |
Intermediate Similarity | 0.8446 | NPC229974 |
Intermediate Similarity | 0.84 | NPC189068 |
Intermediate Similarity | 0.84 | NPC164665 |
Intermediate Similarity | 0.8344 | NPC219313 |
Intermediate Similarity | 0.8344 | NPC269827 |
Intermediate Similarity | 0.8344 | NPC309832 |
Intermediate Similarity | 0.8311 | NPC161659 |
Intermediate Similarity | 0.8311 | NPC209525 |
Intermediate Similarity | 0.8243 | NPC129756 |
Intermediate Similarity | 0.82 | NPC314152 |
Intermediate Similarity | 0.8188 | NPC317821 |
Intermediate Similarity | 0.8129 | NPC185991 |
Intermediate Similarity | 0.8129 | NPC211025 |
Intermediate Similarity | 0.8129 | NPC85689 |
Intermediate Similarity | 0.8077 | NPC321814 |
Intermediate Similarity | 0.8077 | NPC472816 |
Intermediate Similarity | 0.8054 | NPC33996 |
Intermediate Similarity | 0.8025 | NPC164952 |
Intermediate Similarity | 0.8025 | NPC212551 |
Intermediate Similarity | 0.8025 | NPC130586 |
Intermediate Similarity | 0.8025 | NPC302778 |
Intermediate Similarity | 0.7987 | NPC239737 |
Intermediate Similarity | 0.7975 | NPC174802 |
Intermediate Similarity | 0.7935 | NPC121222 |
Intermediate Similarity | 0.7925 | NPC224076 |
Intermediate Similarity | 0.7875 | NPC226245 |
Intermediate Similarity | 0.7875 | NPC316618 |
Intermediate Similarity | 0.7848 | NPC207633 |
Intermediate Similarity | 0.7798 | NPC313897 |
Intermediate Similarity | 0.7785 | NPC161224 |
Intermediate Similarity | 0.7771 | NPC136349 |
Intermediate Similarity | 0.7722 | NPC150853 |
Intermediate Similarity | 0.7654 | NPC311197 |
Intermediate Similarity | 0.7654 | NPC54320 |
Intermediate Similarity | 0.7654 | NPC313754 |
Intermediate Similarity | 0.7636 | NPC323091 |
Intermediate Similarity | 0.7625 | NPC328479 |
Intermediate Similarity | 0.7607 | NPC195140 |
Intermediate Similarity | 0.7593 | NPC52238 |
Intermediate Similarity | 0.756 | NPC290959 |
Intermediate Similarity | 0.7451 | NPC320818 |
Intermediate Similarity | 0.7442 | NPC189261 |
Intermediate Similarity | 0.7337 | NPC261595 |
Intermediate Similarity | 0.7294 | NPC321458 |
Intermediate Similarity | 0.7294 | NPC324033 |
Intermediate Similarity | 0.7283 | NPC326529 |
Intermediate Similarity | 0.7278 | NPC324484 |
Intermediate Similarity | 0.7241 | NPC324198 |
Intermediate Similarity | 0.7241 | NPC319100 |
Intermediate Similarity | 0.7235 | NPC325906 |
Intermediate Similarity | 0.7151 | NPC326082 |
Intermediate Similarity | 0.7006 | NPC61198 |
Intermediate Similarity | 0.7 | NPC24589 |
Remote Similarity | 0.6978 | NPC282458 |
Remote Similarity | 0.6978 | NPC78941 |
Remote Similarity | 0.6978 | NPC313514 |
Remote Similarity | 0.6943 | NPC262926 |
Remote Similarity | 0.6886 | NPC321052 |
Remote Similarity | 0.6813 | NPC30326 |
Remote Similarity | 0.6772 | NPC319221 |
Remote Similarity | 0.6768 | NPC89147 |
Remote Similarity | 0.6768 | NPC274384 |
Remote Similarity | 0.6709 | NPC324009 |
Remote Similarity | 0.6707 | NPC211820 |
Remote Similarity | 0.6707 | NPC251233 |
Remote Similarity | 0.6706 | NPC472834 |
Remote Similarity | 0.6687 | NPC186619 |
Remote Similarity | 0.6667 | NPC177169 |
Remote Similarity | 0.6648 | NPC33382 |
Remote Similarity | 0.6632 | NPC276373 |
Remote Similarity | 0.6627 | NPC232408 |
Remote Similarity | 0.6627 | NPC64705 |
Remote Similarity | 0.661 | NPC125659 |
Remote Similarity | 0.661 | NPC168702 |
Remote Similarity | 0.6606 | NPC318590 |
Remote Similarity | 0.6604 | NPC57279 |
Remote Similarity | 0.6598 | NPC5802 |
Remote Similarity | 0.6568 | NPC326694 |
Remote Similarity | 0.6566 | NPC317746 |
Remote Similarity | 0.6564 | NPC157821 |
Remote Similarity | 0.6545 | NPC74306 |
Remote Similarity | 0.6545 | NPC315642 |
Remote Similarity | 0.6536 | NPC222174 |
Remote Similarity | 0.6483 | NPC476564 |
Remote Similarity | 0.6478 | NPC246193 |
Remote Similarity | 0.6439 | NPC250178 |
Remote Similarity | 0.6393 | NPC164845 |
Remote Similarity | 0.6389 | NPC87981 |
Remote Similarity | 0.6389 | NPC174114 |
Remote Similarity | 0.6375 | NPC104011 |
Remote Similarity | 0.6369 | NPC248007 |
Remote Similarity | 0.6328 | NPC321393 |
Remote Similarity | 0.631 | NPC217656 |
Remote Similarity | 0.6292 | NPC14590 |
Remote Similarity | 0.6272 | NPC89139 |
Remote Similarity | 0.6267 | NPC4837 |
Remote Similarity | 0.6267 | NPC312187 |
Remote Similarity | 0.6265 | NPC296437 |
Remote Similarity | 0.6258 | NPC327579 |
Remote Similarity | 0.6228 | NPC470266 |
Remote Similarity | 0.6215 | NPC160666 |
Remote Similarity | 0.6178 | NPC139776 |
Remote Similarity | 0.6173 | NPC287876 |
Remote Similarity | 0.6163 | NPC244700 |
Remote Similarity | 0.6154 | NPC476528 |
Remote Similarity | 0.6154 | NPC476433 |
Remote Similarity | 0.615 | NPC103388 |
Remote Similarity | 0.6118 | NPC476520 |
Remote Similarity | 0.6118 | NPC474986 |
Remote Similarity | 0.6118 | NPC476522 |
Remote Similarity | 0.6118 | NPC476013 |
Remote Similarity | 0.6111 | NPC14330 |
Remote Similarity | 0.6105 | NPC476408 |
Remote Similarity | 0.6102 | NPC472833 |
Remote Similarity | 0.6082 | NPC476521 |
Remote Similarity | 0.6073 | NPC265111 |
Remote Similarity | 0.604 | NPC18335 |
Remote Similarity | 0.6032 | NPC473585 |
Remote Similarity | 0.6 | NPC472832 |
Remote Similarity | 0.6 | NPC18308 |
Remote Similarity | 0.6 | NPC107160 |
Remote Similarity | 0.5991 | NPC21461 |
Remote Similarity | 0.5982 | NPC158055 |
Remote Similarity | 0.5901 | NPC109322 |
Remote Similarity | 0.5823 | NPC68938 |
Remote Similarity | 0.5741 | NPC5707 |
Remote Similarity | 0.5732 | NPC313547 |
Remote Similarity | 0.5625 | NPC189314 |
Molecular Weight   | 265.12 |
ALogP   | -2.3077 |
MLogP   | 1.79 |
XLogP   | -1.203 |
HDA   | 8 |
HBD   | 4 |
Rotatable Bonds   | 6 |
TPSA   | 130.31 |
RO5 Violation   | 0 |