Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD9477

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 0.7985 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

Drug Structure

External Identifiers

TTD   DIB011486
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

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