Drug ID:   | NPD1334 |
Drug Name:   | |
Molecular Formula:   | C14H17N5O2 |
Canonical SMILES:   | NCCCOc1ccccc1N=C(Nc1cnccn1)O |
Standard InCHI:   | InChI=1S/C14H17N5O2/c15-6-3-9-21-12-5-2-1-4-11(12)18-14(20)19-13-10-16-7-8-17-13/h1-2,4-5,7-8,10H,3,6,9,15H2,(H2,17,18,19,20) |
Standard InCHIKey:   | UVSSZSQSZGKMAL-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 | 0.7143 | NPC161887 |
Intermediate Similarity | 0.7053 | NPC219963 |
Intermediate Similarity | 0.7043 | NPC121658 |
Intermediate Similarity | 0.7043 | NPC14651 |
Remote Similarity | 0.6989 | NPC476518 |
Remote Similarity | 0.6963 | NPC266551 |
Remote Similarity | 0.6943 | NPC20249 |
Remote Similarity | 0.6869 | NPC226202 |
Remote Similarity | 0.6825 | NPC111624 |
Remote Similarity | 0.6788 | NPC118776 |
Remote Similarity | 0.6751 | NPC110741 |
Remote Similarity | 0.6749 | NPC19872 |
Remote Similarity | 0.6746 | NPC242923 |
Remote Similarity | 0.67 | NPC187558 |
Remote Similarity | 0.67 | NPC84853 |
Remote Similarity | 0.6682 | NPC160666 |
Remote Similarity | 0.665 | NPC476138 |
Remote Similarity | 0.665 | NPC245816 |
Remote Similarity | 0.6619 | NPC113369 |
Remote Similarity | 0.6616 | NPC74382 |
Remote Similarity | 0.6616 | NPC206251 |
Remote Similarity | 0.6604 | NPC476287 |
Remote Similarity | 0.6601 | NPC267928 |
Remote Similarity | 0.6585 | NPC315957 |
Remote Similarity | 0.6579 | NPC1527 |
Remote Similarity | 0.6578 | NPC25899 |
Remote Similarity | 0.6557 | NPC26679 |
Remote Similarity | 0.6549 | NPC471614 |
Remote Similarity | 0.6543 | NPC48192 |
Remote Similarity | 0.6535 | NPC316756 |
Remote Similarity | 0.6528 | NPC308906 |
Remote Similarity | 0.6509 | NPC315632 |
Remote Similarity | 0.6505 | NPC315257 |
Remote Similarity | 0.6493 | NPC185782 |
Remote Similarity | 0.6479 | NPC471603 |
Remote Similarity | 0.6473 | NPC232727 |
Remote Similarity | 0.6465 | NPC8022 |
Remote Similarity | 0.6465 | NPC470799 |
Remote Similarity | 0.6465 | NPC288349 |
Remote Similarity | 0.6432 | NPC30540 |
Remote Similarity | 0.6425 | NPC176538 |
Remote Similarity | 0.6419 | NPC50511 |
Remote Similarity | 0.6418 | NPC224327 |
Remote Similarity | 0.6413 | NPC115595 |
Remote Similarity | 0.6406 | NPC197141 |
Remote Similarity | 0.6386 | NPC134079 |
Remote Similarity | 0.6376 | NPC250178 |
Remote Similarity | 0.6373 | NPC307963 |
Remote Similarity | 0.6368 | NPC177404 |
Remote Similarity | 0.6356 | NPC469554 |
Remote Similarity | 0.6316 | NPC285635 |
Remote Similarity | 0.6298 | NPC56271 |
Remote Similarity | 0.6291 | NPC287208 |
Remote Similarity | 0.6291 | NPC476465 |
Remote Similarity | 0.6286 | NPC473987 |
Remote Similarity | 0.6283 | NPC101543 |
Remote Similarity | 0.6277 | NPC120070 |
Remote Similarity | 0.6274 | NPC471736 |
Remote Similarity | 0.6268 | NPC121772 |
Remote Similarity | 0.625 | NPC477796 |
Remote Similarity | 0.625 | NPC477805 |
Remote Similarity | 0.625 | NPC187145 |
Remote Similarity | 0.625 | NPC477806 |
Remote Similarity | 0.625 | NPC477795 |
Remote Similarity | 0.6244 | NPC310118 |
Remote Similarity | 0.6233 | NPC167860 |
Remote Similarity | 0.6233 | NPC123976 |
Remote Similarity | 0.6232 | NPC251090 |
Remote Similarity | 0.6227 | NPC193267 |
Remote Similarity | 0.6227 | NPC213530 |
Remote Similarity | 0.6225 | NPC76748 |
Remote Similarity | 0.6222 | NPC314954 |
Remote Similarity | 0.6221 | NPC162530 |
Remote Similarity | 0.6219 | NPC284678 |
Remote Similarity | 0.6216 | NPC220523 |
Remote Similarity | 0.6215 | NPC208022 |
Remote Similarity | 0.6215 | NPC308392 |
Remote Similarity | 0.6195 | NPC92111 |
Remote Similarity | 0.6184 | NPC280638 |
Remote Similarity | 0.618 | NPC297584 |
Remote Similarity | 0.6179 | NPC475774 |
Remote Similarity | 0.6178 | NPC110151 |
Remote Similarity | 0.6176 | NPC296527 |
Remote Similarity | 0.6173 | NPC258773 |
Remote Similarity | 0.6172 | NPC192315 |
Remote Similarity | 0.6171 | NPC60621 |
Remote Similarity | 0.6171 | NPC17305 |
Remote Similarity | 0.6165 | NPC324149 |
Remote Similarity | 0.6154 | NPC292958 |
Remote Similarity | 0.615 | NPC470500 |
Remote Similarity | 0.6143 | NPC476167 |
Remote Similarity | 0.6141 | NPC150447 |
Remote Similarity | 0.6136 | NPC12100 |
Remote Similarity | 0.6135 | NPC289786 |
Remote Similarity | 0.6118 | NPC472067 |
Remote Similarity | 0.6118 | NPC472031 |
Remote Similarity | 0.6118 | NPC472066 |
Remote Similarity | 0.6116 | NPC130570 |
Remote Similarity | 0.6114 | NPC79911 |
Remote Similarity | 0.6098 | NPC472289 |
Remote Similarity | 0.6096 | NPC21461 |
Remote Similarity | 0.6085 | NPC469975 |
Remote Similarity | 0.6085 | NPC470586 |
Remote Similarity | 0.6083 | NPC5145 |
Remote Similarity | 0.6082 | NPC118511 |
Remote Similarity | 0.6077 | NPC13880 |
Remote Similarity | 0.6075 | NPC264166 |
Remote Similarity | 0.6075 | NPC47059 |
Remote Similarity | 0.6075 | NPC118832 |
Remote Similarity | 0.6075 | NPC165349 |
Remote Similarity | 0.6075 | NPC274291 |
Remote Similarity | 0.6075 | NPC285558 |
Remote Similarity | 0.6075 | NPC329708 |
Remote Similarity | 0.6068 | NPC295452 |
Remote Similarity | 0.6068 | NPC171393 |
Remote Similarity | 0.6066 | NPC18487 |
Remote Similarity | 0.6062 | NPC120798 |
Remote Similarity | 0.6053 | NPC26872 |
Remote Similarity | 0.6051 | NPC471178 |
Remote Similarity | 0.605 | NPC283152 |
Remote Similarity | 0.6048 | NPC264782 |
Remote Similarity | 0.6044 | NPC476475 |
Remote Similarity | 0.6041 | NPC314940 |
Remote Similarity | 0.6041 | NPC164664 |
Remote Similarity | 0.6041 | NPC473764 |
Remote Similarity | 0.6037 | NPC174672 |
Remote Similarity | 0.6037 | NPC174758 |
Remote Similarity | 0.6034 | NPC472068 |
Remote Similarity | 0.6031 | NPC471177 |
Remote Similarity | 0.6031 | NPC124542 |
Remote Similarity | 0.6031 | NPC59779 |
Remote Similarity | 0.601 | NPC48938 |
Remote Similarity | 0.6009 | NPC168209 |
Remote Similarity | 0.6009 | NPC17565 |
Remote Similarity | 0.6 | NPC242209 |
Remote Similarity | 0.6 | NPC473053 |
Remote Similarity | 0.5991 | NPC82548 |
Remote Similarity | 0.599 | NPC222592 |
Remote Similarity | 0.599 | NPC168486 |
Remote Similarity | 0.5979 | NPC322976 |
Remote Similarity | 0.5979 | NPC63338 |
Remote Similarity | 0.5979 | NPC324203 |
Remote Similarity | 0.5974 | NPC180504 |
Remote Similarity | 0.5973 | NPC122436 |
Remote Similarity | 0.5965 | NPC107160 |
Remote Similarity | 0.5961 | NPC470474 |
Remote Similarity | 0.5957 | NPC260434 |
Remote Similarity | 0.5951 | NPC42591 |
Remote Similarity | 0.5949 | NPC472434 |
Remote Similarity | 0.5947 | NPC125597 |
Remote Similarity | 0.5946 | NPC177996 |
Remote Similarity | 0.5946 | NPC147983 |
Remote Similarity | 0.5944 | NPC174421 |
Remote Similarity | 0.5943 | NPC239954 |
Remote Similarity | 0.5941 | NPC42979 |
Remote Similarity | 0.5936 | NPC471323 |
Remote Similarity | 0.5933 | NPC133140 |
Remote Similarity | 0.5933 | NPC195268 |
Remote Similarity | 0.5932 | NPC39092 |
Remote Similarity | 0.5929 | NPC175150 |
Remote Similarity | 0.5929 | NPC243633 |
Remote Similarity | 0.5928 | NPC266931 |
Remote Similarity | 0.592 | NPC224764 |
Remote Similarity | 0.5918 | NPC263439 |
Remote Similarity | 0.5914 | NPC168750 |
Remote Similarity | 0.5907 | NPC316224 |
Remote Similarity | 0.5905 | NPC198673 |
Remote Similarity | 0.5904 | NPC473769 |
Remote Similarity | 0.5903 | NPC65277 |
Remote Similarity | 0.5902 | NPC258048 |
Remote Similarity | 0.59 | NPC471891 |
Remote Similarity | 0.5896 | NPC224928 |
Remote Similarity | 0.5895 | NPC257851 |
Remote Similarity | 0.5895 | NPC282531 |
Remote Similarity | 0.5893 | NPC173080 |
Remote Similarity | 0.5885 | NPC36168 |
Remote Similarity | 0.5882 | NPC144114 |
Remote Similarity | 0.5882 | NPC316981 |
Remote Similarity | 0.588 | NPC223427 |
Remote Similarity | 0.5876 | NPC151489 |
Remote Similarity | 0.5876 | NPC26850 |
Remote Similarity | 0.5874 | NPC170114 |
Remote Similarity | 0.5874 | NPC274982 |
Remote Similarity | 0.5871 | NPC95898 |
Remote Similarity | 0.5871 | NPC317054 |
Remote Similarity | 0.5865 | NPC230805 |
Remote Similarity | 0.586 | NPC318935 |
Remote Similarity | 0.5856 | NPC469592 |
Remote Similarity | 0.5856 | NPC471080 |
Remote Similarity | 0.5855 | NPC295228 |
Remote Similarity | 0.5853 | NPC475070 |
Remote Similarity | 0.5851 | NPC473874 |
Remote Similarity | 0.5851 | NPC26543 |
Remote Similarity | 0.585 | NPC476688 |
Remote Similarity | 0.585 | NPC105758 |
Remote Similarity | 0.585 | NPC252590 |
Remote Similarity | 0.585 | NPC476686 |
Remote Similarity | 0.5842 | NPC288943 |
Remote Similarity | 0.5838 | NPC473057 |
Remote Similarity | 0.5837 | NPC141053 |
Molecular Weight   | 287.14 |
ALogP   | -1.2433 |
MLogP   | 2.23 |
XLogP   | 1.709 |
HDA   | 6 |
HBD   | 3 |
Rotatable Bonds   | 9 |
TPSA   | 105.65 |
RO5 Violation   | 0 |