Drug Information

Drug ID:  NPD203
Drug Name:  
Molecular Formula:  C10H12N2O3
Canonical SMILES:  OC(=O)CCCN=C(c1cccnc1)O
Standard InCHI:  InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)
Standard InCHIKey:  NAJVRARAUNYNDX-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD203

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
High Similarity 0.9545 NPC29702
High Similarity 0.9084 NPC212125
High Similarity 0.8939 NPC306397
High Similarity 0.8905 NPC114310
High Similarity 0.8865 NPC167400
High Similarity 0.8797 NPC165370
High Similarity 0.875 NPC322488
Intermediate Similarity 0.8446 NPC263455
Intermediate Similarity 0.8429 NPC328029
Intermediate Similarity 0.8403 NPC159630
Intermediate Similarity 0.8403 NPC230085
Intermediate Similarity 0.8378 NPC312860
Intermediate Similarity 0.8278 NPC113812
Intermediate Similarity 0.8276 NPC471323
Intermediate Similarity 0.8255 NPC107287
Intermediate Similarity 0.8231 NPC112741
Intermediate Similarity 0.7974 NPC138018
Intermediate Similarity 0.7971 NPC151489
Intermediate Similarity 0.7943 NPC315320
Intermediate Similarity 0.7901 NPC317010
Intermediate Similarity 0.7898 NPC41717
Intermediate Similarity 0.7862 NPC273532
Intermediate Similarity 0.7857 NPC471311
Intermediate Similarity 0.7857 NPC471313
Intermediate Similarity 0.7826 NPC476419
Intermediate Similarity 0.78 NPC302159
Intermediate Similarity 0.7762 NPC324611
Intermediate Similarity 0.7651 NPC207851
Intermediate Similarity 0.7625 NPC319456
Intermediate Similarity 0.761 NPC471178
Intermediate Similarity 0.7557 NPC76540
Intermediate Similarity 0.7547 NPC97367
Intermediate Similarity 0.7519 NPC27802
Intermediate Similarity 0.7517 NPC174421
Intermediate Similarity 0.7517 NPC256893
Intermediate Similarity 0.7467 NPC318935
Intermediate Similarity 0.7453 NPC98187
Intermediate Similarity 0.7438 NPC473057
Intermediate Similarity 0.7423 NPC249614
Intermediate Similarity 0.741 NPC164340
Intermediate Similarity 0.7383 NPC471312
Intermediate Similarity 0.7383 NPC65408
Intermediate Similarity 0.7375 NPC124542
Intermediate Similarity 0.7375 NPC59779
Intermediate Similarity 0.7375 NPC471177
Intermediate Similarity 0.7346 NPC108469
Intermediate Similarity 0.7324 NPC290094
Intermediate Similarity 0.7312 NPC131718
Intermediate Similarity 0.731 NPC471589
Intermediate Similarity 0.7279 NPC235843
Intermediate Similarity 0.7278 NPC63562
Intermediate Similarity 0.7266 NPC471402
Intermediate Similarity 0.7266 NPC240136
Intermediate Similarity 0.7266 NPC297486
Intermediate Similarity 0.7246 NPC111275
Intermediate Similarity 0.7231 NPC83987
Intermediate Similarity 0.723 NPC330326
Intermediate Similarity 0.7214 NPC91958
Intermediate Similarity 0.7209 NPC278434
Intermediate Similarity 0.7205 NPC322976
Intermediate Similarity 0.7205 NPC324203
Intermediate Similarity 0.7205 NPC63338
Intermediate Similarity 0.7188 NPC269919
Intermediate Similarity 0.7188 NPC132680
Intermediate Similarity 0.7183 NPC182570
Intermediate Similarity 0.7183 NPC48564
Intermediate Similarity 0.7183 NPC265605
Intermediate Similarity 0.7172 NPC169625
Intermediate Similarity 0.7172 NPC202957
Intermediate Similarity 0.717 NPC33229
Intermediate Similarity 0.7168 NPC44354
Intermediate Similarity 0.7162 NPC471322
Intermediate Similarity 0.7159 NPC146724
Intermediate Similarity 0.7117 NPC102423
Intermediate Similarity 0.7115 NPC220523
Intermediate Similarity 0.7108 NPC253810
Intermediate Similarity 0.7108 NPC302647
Intermediate Similarity 0.7099 NPC25899
Intermediate Similarity 0.7092 NPC143603
Intermediate Similarity 0.7091 NPC78020
Intermediate Similarity 0.7081 NPC212742
Intermediate Similarity 0.7079 NPC156704
Intermediate Similarity 0.7076 NPC322043
Intermediate Similarity 0.7075 NPC89490
Intermediate Similarity 0.7059 NPC325705
Intermediate Similarity 0.7059 NPC52831
Intermediate Similarity 0.7055 NPC48192
Intermediate Similarity 0.7055 NPC71079
Intermediate Similarity 0.7052 NPC62749
Intermediate Similarity 0.7039 NPC474916
Intermediate Similarity 0.7039 NPC317672
Intermediate Similarity 0.7034 NPC476322
Intermediate Similarity 0.7034 NPC27740
Intermediate Similarity 0.7029 NPC83111
Intermediate Similarity 0.7027 NPC475090
Intermediate Similarity 0.7027 NPC329896
Intermediate Similarity 0.7027 NPC475105
Intermediate Similarity 0.7024 NPC110500
Intermediate Similarity 0.7024 NPC149155
Intermediate Similarity 0.7024 NPC203468
Intermediate Similarity 0.7018 NPC71037
Intermediate Similarity 0.7012 NPC263439
Intermediate Similarity 0.7012 NPC474217
Intermediate Similarity 0.7012 NPC211187
Intermediate Similarity 0.7006 NPC161292
Intermediate Similarity 0.7 NPC194541
Remote Similarity 0.6994 NPC282103
Remote Similarity 0.6986 NPC245244
Remote Similarity 0.6986 NPC166424
Remote Similarity 0.6986 NPC146373
Remote Similarity 0.6983 NPC90229
Remote Similarity 0.6982 NPC150048
Remote Similarity 0.6982 NPC267885
Remote Similarity 0.6982 NPC203754
Remote Similarity 0.6978 NPC57398
Remote Similarity 0.6977 NPC327373
Remote Similarity 0.697 NPC85918
Remote Similarity 0.6964 NPC477976
Remote Similarity 0.6962 NPC477974
Remote Similarity 0.6962 NPC105811
Remote Similarity 0.6961 NPC213308
Remote Similarity 0.6961 NPC315491
Remote Similarity 0.6961 NPC45459
Remote Similarity 0.6948 NPC85443
Remote Similarity 0.6946 NPC256828
Remote Similarity 0.6941 NPC219848
Remote Similarity 0.6928 NPC278366
Remote Similarity 0.6928 NPC127730
Remote Similarity 0.6927 NPC109922
Remote Similarity 0.6923 NPC469938
Remote Similarity 0.6914 NPC325775
Remote Similarity 0.6912 NPC231655
Remote Similarity 0.691 NPC103230
Remote Similarity 0.6909 NPC162268
Remote Similarity 0.6901 NPC55772
Remote Similarity 0.6901 NPC126709
Remote Similarity 0.6901 NPC248041
Remote Similarity 0.6901 NPC283219
Remote Similarity 0.6901 NPC256268
Remote Similarity 0.6897 NPC311282
Remote Similarity 0.6897 NPC295158
Remote Similarity 0.6893 NPC114974
Remote Similarity 0.689 NPC322644
Remote Similarity 0.6889 NPC329024
Remote Similarity 0.6879 NPC325093
Remote Similarity 0.6875 NPC183805
Remote Similarity 0.6872 NPC20593
Remote Similarity 0.6872 NPC135950
Remote Similarity 0.6871 NPC129721
Remote Similarity 0.6871 NPC213914
Remote Similarity 0.6871 NPC116573
Remote Similarity 0.6867 NPC477975
Remote Similarity 0.6865 NPC309498
Remote Similarity 0.6864 NPC313791
Remote Similarity 0.6857 NPC315555
Remote Similarity 0.6852 NPC209362
Remote Similarity 0.6851 NPC59033
Remote Similarity 0.6849 NPC46358
Remote Similarity 0.6845 NPC314940
Remote Similarity 0.6845 NPC473764
Remote Similarity 0.6839 NPC284559
Remote Similarity 0.6835 NPC159856
Remote Similarity 0.6835 NPC467188
Remote Similarity 0.6832 NPC70406
Remote Similarity 0.6832 NPC153769
Remote Similarity 0.6831 NPC328559
Remote Similarity 0.6831 NPC32451
Remote Similarity 0.6829 NPC84508
Remote Similarity 0.6829 NPC230869
Remote Similarity 0.6824 NPC303225
Remote Similarity 0.6818 NPC36498
Remote Similarity 0.6818 NPC46580
Remote Similarity 0.6813 NPC288445
Remote Similarity 0.6813 NPC103361
Remote Similarity 0.6809 NPC309845
Remote Similarity 0.6802 NPC248462
Remote Similarity 0.68 NPC476131
Remote Similarity 0.68 NPC318020
Remote Similarity 0.68 NPC314002
Remote Similarity 0.6798 NPC138370
Remote Similarity 0.6782 NPC220765
Remote Similarity 0.6782 NPC48938
Remote Similarity 0.6782 NPC243058
Remote Similarity 0.6782 NPC469358
Remote Similarity 0.6781 NPC329825
Remote Similarity 0.678 NPC472289
Remote Similarity 0.6763 NPC471997
Remote Similarity 0.6758 NPC320748
Remote Similarity 0.6758 NPC324245
Remote Similarity 0.6755 NPC69914
Remote Similarity 0.6755 NPC282398
Remote Similarity 0.6752 NPC60553
Remote Similarity 0.6744 NPC184964
Remote Similarity 0.6744 NPC64436
Remote Similarity 0.6744 NPC96890
Remote Similarity 0.6743 NPC204717
Remote Similarity 0.6743 NPC203635
Remote Similarity 0.6738 NPC193238
Remote Similarity 0.6738 NPC475835
Remote Similarity 0.6733 NPC313823

Drug Structure

External Identifiers

TTD   DIB012233
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   60608
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  208.08
ALogP  -0.7872
MLogP  2.01
XLogP  0.743
HDA  5
HBD  2
Rotatable Bonds  7
TPSA  82.78
RO5 Violation  0