Drug Information

Drug ID:  NPD983
Drug Name:  
Molecular Formula:  C13H13N5O2
Canonical SMILES:  CCCOc1ccccc1c1nc(O)c2c(n1)[nH]nn2
Standard InCHI:  InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
Standard InCHIKey:  REZGGXNDEMKIQB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD983

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.


  Similar Natural Products

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 0.7464 NPC230805
Intermediate Similarity 0.726 NPC144114
Intermediate Similarity 0.7253 NPC160666
Intermediate Similarity 0.7241 NPC278874
Intermediate Similarity 0.7231 NPC472067
Intermediate Similarity 0.7231 NPC472031
Intermediate Similarity 0.7231 NPC472066
Intermediate Similarity 0.722 NPC472068
Intermediate Similarity 0.7171 NPC476688
Intermediate Similarity 0.7171 NPC105758
Intermediate Similarity 0.7171 NPC476686
Intermediate Similarity 0.7136 NPC208060
Intermediate Similarity 0.7124 NPC187145
Intermediate Similarity 0.7118 NPC250178
Intermediate Similarity 0.7095 NPC477891
Intermediate Similarity 0.708 NPC471603
Intermediate Similarity 0.7078 NPC18487
Intermediate Similarity 0.7044 NPC224632
Remote Similarity 0.6987 NPC8022
Remote Similarity 0.6987 NPC470799
Remote Similarity 0.692 NPC115595
Remote Similarity 0.6911 NPC9729
Remote Similarity 0.6898 NPC110741
Remote Similarity 0.6897 NPC48317
Remote Similarity 0.6892 NPC19872
Remote Similarity 0.6883 NPC51854
Remote Similarity 0.686 NPC30540
Remote Similarity 0.68 NPC223427
Remote Similarity 0.6798 NPC209769
Remote Similarity 0.6794 NPC164664
Remote Similarity 0.6792 NPC283152
Remote Similarity 0.678 NPC130570
Remote Similarity 0.6757 NPC267928
Remote Similarity 0.6743 NPC472289
Remote Similarity 0.6742 NPC280638
Remote Similarity 0.6725 NPC185782
Remote Similarity 0.671 NPC26679
Remote Similarity 0.6682 NPC42591
Remote Similarity 0.6667 NPC288943
Remote Similarity 0.6667 NPC242923
Remote Similarity 0.6652 NPC50511
Remote Similarity 0.6652 NPC245816
Remote Similarity 0.6652 NPC476138
Remote Similarity 0.662 NPC118776
Remote Similarity 0.661 NPC213530
Remote Similarity 0.661 NPC193267
Remote Similarity 0.6609 NPC476287
Remote Similarity 0.6608 NPC475085
Remote Similarity 0.6608 NPC475112
Remote Similarity 0.6608 NPC291535
Remote Similarity 0.6607 NPC243834
Remote Similarity 0.6607 NPC70956
Remote Similarity 0.6579 NPC103388
Remote Similarity 0.6564 NPC232727
Remote Similarity 0.6562 NPC150447
Remote Similarity 0.6557 NPC180504
Remote Similarity 0.6555 NPC177404
Remote Similarity 0.655 NPC470930
Remote Similarity 0.6549 NPC128823
Remote Similarity 0.6549 NPC476167
Remote Similarity 0.6545 NPC66083
Remote Similarity 0.6545 NPC254762
Remote Similarity 0.6544 NPC474798
Remote Similarity 0.6544 NPC161887
Remote Similarity 0.6529 NPC315822
Remote Similarity 0.6522 NPC476106
Remote Similarity 0.652 NPC121772
Remote Similarity 0.6505 NPC26872
Remote Similarity 0.6504 NPC192315
Remote Similarity 0.649 NPC26850
Remote Similarity 0.6485 NPC310118
Remote Similarity 0.6484 NPC62069
Remote Similarity 0.6473 NPC475190
Remote Similarity 0.6473 NPC471615
Remote Similarity 0.6471 NPC473179
Remote Similarity 0.6468 NPC219963
Remote Similarity 0.6466 NPC287208
Remote Similarity 0.6447 NPC176538
Remote Similarity 0.6445 NPC118511
Remote Similarity 0.644 NPC171393
Remote Similarity 0.644 NPC295452
Remote Similarity 0.6432 NPC72211
Remote Similarity 0.642 NPC110151
Remote Similarity 0.6414 NPC62995
Remote Similarity 0.641 NPC113369
Remote Similarity 0.6408 NPC21461
Remote Similarity 0.6407 NPC470500
Remote Similarity 0.6402 NPC477888
Remote Similarity 0.6398 NPC471080
Remote Similarity 0.6398 NPC469592
Remote Similarity 0.6395 NPC476465
Remote Similarity 0.6393 NPC314954
Remote Similarity 0.6393 NPC314394
Remote Similarity 0.6393 NPC266551
Remote Similarity 0.6392 NPC56271
Remote Similarity 0.6379 NPC471736
Remote Similarity 0.6379 NPC202503
Remote Similarity 0.6379 NPC304183
Remote Similarity 0.6368 NPC242928
Remote Similarity 0.6356 NPC48353
Remote Similarity 0.6355 NPC1527
Remote Similarity 0.6352 NPC193777
Remote Similarity 0.6351 NPC314573
Remote Similarity 0.6349 NPC60621
Remote Similarity 0.6349 NPC316756
Remote Similarity 0.6349 NPC477532
Remote Similarity 0.6348 NPC470586
Remote Similarity 0.6345 NPC288349
Remote Similarity 0.6344 NPC70259
Remote Similarity 0.6343 NPC474409
Remote Similarity 0.634 NPC167860
Remote Similarity 0.634 NPC123976
Remote Similarity 0.634 NPC11464
Remote Similarity 0.6335 NPC84478
Remote Similarity 0.6332 NPC63109
Remote Similarity 0.6327 NPC226202
Remote Similarity 0.6327 NPC79293
Remote Similarity 0.6327 NPC279401
Remote Similarity 0.6325 NPC470931
Remote Similarity 0.6325 NPC475910
Remote Similarity 0.632 NPC199277
Remote Similarity 0.632 NPC135887
Remote Similarity 0.6316 NPC469554
Remote Similarity 0.6311 NPC2497
Remote Similarity 0.6311 NPC469390
Remote Similarity 0.631 NPC39092
Remote Similarity 0.63 NPC131017
Remote Similarity 0.63 NPC205934
Remote Similarity 0.63 NPC43787
Remote Similarity 0.6298 NPC174672
Remote Similarity 0.6296 NPC205372
Remote Similarity 0.6293 NPC162484
Remote Similarity 0.6292 NPC469594
Remote Similarity 0.6289 NPC165964
Remote Similarity 0.6286 NPC473185
Remote Similarity 0.6286 NPC107160
Remote Similarity 0.6283 NPC324149
Remote Similarity 0.6278 NPC61350
Remote Similarity 0.6272 NPC242209
Remote Similarity 0.6271 NPC5145
Remote Similarity 0.6267 NPC471593
Remote Similarity 0.6266 NPC308906
Remote Similarity 0.6265 NPC182222
Remote Similarity 0.6265 NPC208898
Remote Similarity 0.6261 NPC284678
Remote Similarity 0.6256 NPC84853
Remote Similarity 0.625 NPC101543
Remote Similarity 0.625 NPC66815
Remote Similarity 0.625 NPC314552
Remote Similarity 0.6245 NPC103687
Remote Similarity 0.6245 NPC132631
Remote Similarity 0.6244 NPC79911
Remote Similarity 0.6239 NPC317054
Remote Similarity 0.6233 NPC20249
Remote Similarity 0.6229 NPC469589
Remote Similarity 0.6221 NPC14651
Remote Similarity 0.6221 NPC121658
Remote Similarity 0.622 NPC477805
Remote Similarity 0.622 NPC477796
Remote Similarity 0.622 NPC477806
Remote Similarity 0.622 NPC477795
Remote Similarity 0.6218 NPC203168
Remote Similarity 0.6216 NPC212535
Remote Similarity 0.6216 NPC176127
Remote Similarity 0.6216 NPC48938
Remote Similarity 0.6207 NPC476044
Remote Similarity 0.6207 NPC267423
Remote Similarity 0.6204 NPC179287
Remote Similarity 0.6203 NPC219664
Remote Similarity 0.6199 NPC168486
Remote Similarity 0.6199 NPC222592
Remote Similarity 0.6198 NPC148409
Remote Similarity 0.6198 NPC292958
Remote Similarity 0.6197 NPC120798
Remote Similarity 0.6197 NPC285635
Remote Similarity 0.6194 NPC237978
Remote Similarity 0.6194 NPC252251
Remote Similarity 0.6194 NPC471762
Remote Similarity 0.619 NPC187558
Remote Similarity 0.6189 NPC46970
Remote Similarity 0.6183 NPC74619
Remote Similarity 0.6175 NPC476518
Remote Similarity 0.6173 NPC132642
Remote Similarity 0.6173 NPC128115
Remote Similarity 0.617 NPC472111
Remote Similarity 0.6164 NPC329747
Remote Similarity 0.6161 NPC94943
Remote Similarity 0.616 NPC473182
Remote Similarity 0.616 NPC174758
Remote Similarity 0.6157 NPC247803
Remote Similarity 0.6154 NPC114209
Remote Similarity 0.6154 NPC475774
Remote Similarity 0.6154 NPC72980
Remote Similarity 0.6154 NPC257851
Remote Similarity 0.6151 NPC473180
Remote Similarity 0.6145 NPC477531
Remote Similarity 0.6145 NPC258048
Remote Similarity 0.6141 NPC148183
Remote Similarity 0.6141 NPC152768
Remote Similarity 0.614 NPC141915

Drug Structure

External Identifiers

TTD   DNC004208
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5722
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  271.11
ALogP  -1.2599
MLogP  2.12
XLogP  2.599
HDA  5
HBD  2
Rotatable Bonds  6
TPSA  96.81
RO5 Violation  0