Drug Information

Drug ID:  NPD175
Drug Name:  
Molecular Formula:  C10H11N3O
Canonical SMILES:  CC1CC=NN1C(=O)c1cccnc1
Standard InCHI:  InChI=1S/C10H11N3O/c1-8-4-6-12-13(8)10(14)9-3-2-5-11-7-9/h2-3,5-8H,4H2,1H3
Standard InCHIKey:  KKMMIKKVFRCZBO-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD175

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 0.8357 NPC471589
Intermediate Similarity 0.8151 NPC65408
Intermediate Similarity 0.8125 NPC330326
Intermediate Similarity 0.8013 NPC467188
Intermediate Similarity 0.7908 NPC105811
Intermediate Similarity 0.7871 NPC472260
Intermediate Similarity 0.7756 NPC70406
Intermediate Similarity 0.7712 NPC159630
Intermediate Similarity 0.7712 NPC230085
Intermediate Similarity 0.7697 NPC469529
Intermediate Similarity 0.7658 NPC209362
Intermediate Similarity 0.7595 NPC107287
Intermediate Similarity 0.7595 NPC251391
Intermediate Similarity 0.758 NPC313889
Intermediate Similarity 0.7564 NPC112741
Intermediate Similarity 0.7548 NPC167400
Intermediate Similarity 0.7547 NPC229055
Intermediate Similarity 0.75 NPC74357
Intermediate Similarity 0.75 NPC114637
Intermediate Similarity 0.7485 NPC265100
Intermediate Similarity 0.7483 NPC265605
Intermediate Similarity 0.7483 NPC182570
Intermediate Similarity 0.7483 NPC48564
Intermediate Similarity 0.7453 NPC213914
Intermediate Similarity 0.745 NPC324611
Intermediate Similarity 0.7438 NPC263455
Intermediate Similarity 0.7405 NPC123906
Intermediate Similarity 0.7375 NPC312860
Intermediate Similarity 0.7365 NPC313823
Intermediate Similarity 0.7353 NPC76540
Intermediate Similarity 0.7337 NPC476419
Intermediate Similarity 0.7333 NPC233380
Intermediate Similarity 0.7319 NPC27802
Intermediate Similarity 0.7301 NPC80681
Intermediate Similarity 0.7246 NPC70949
Intermediate Similarity 0.7212 NPC242116
Intermediate Similarity 0.7211 NPC27740
Intermediate Similarity 0.7208 NPC472288
Intermediate Similarity 0.7208 NPC114310
Intermediate Similarity 0.7205 NPC217021
Intermediate Similarity 0.7205 NPC470679
Intermediate Similarity 0.72 NPC71236
Intermediate Similarity 0.7184 NPC477003
Intermediate Similarity 0.7181 NPC471311
Intermediate Similarity 0.7181 NPC471313
Intermediate Similarity 0.7143 NPC473878
Intermediate Similarity 0.7125 NPC100726
Intermediate Similarity 0.7091 NPC113812
Intermediate Similarity 0.7059 NPC322488
Intermediate Similarity 0.7047 NPC245244
Intermediate Similarity 0.7047 NPC146373
Intermediate Similarity 0.7047 NPC166424
Intermediate Similarity 0.7027 NPC290094
Intermediate Similarity 0.7011 NPC73994
Remote Similarity 0.6994 NPC83774
Remote Similarity 0.6972 NPC235843
Remote Similarity 0.6968 NPC291517
Remote Similarity 0.6966 NPC297486
Remote Similarity 0.6966 NPC471402
Remote Similarity 0.6966 NPC240136
Remote Similarity 0.6959 NPC249614
Remote Similarity 0.6954 NPC212125
Remote Similarity 0.6946 NPC470680
Remote Similarity 0.6946 NPC100104
Remote Similarity 0.6933 NPC471655
Remote Similarity 0.6923 NPC42372
Remote Similarity 0.6918 NPC91958
Remote Similarity 0.6914 NPC61011
Remote Similarity 0.6912 NPC83987
Remote Similarity 0.6908 NPC89490
Remote Similarity 0.6887 NPC169625
Remote Similarity 0.6887 NPC202957
Remote Similarity 0.6886 NPC293487
Remote Similarity 0.6886 NPC474492
Remote Similarity 0.6883 NPC471322
Remote Similarity 0.6882 NPC41717
Remote Similarity 0.6879 NPC293216
Remote Similarity 0.6875 NPC191415
Remote Similarity 0.6864 NPC478184
Remote Similarity 0.6864 NPC478182
Remote Similarity 0.6863 NPC475105
Remote Similarity 0.6863 NPC475090
Remote Similarity 0.6863 NPC329896
Remote Similarity 0.686 NPC273532
Remote Similarity 0.6859 NPC23215
Remote Similarity 0.6857 NPC231655
Remote Similarity 0.6851 NPC476460
Remote Similarity 0.6818 NPC317010
Remote Similarity 0.6815 NPC29702
Remote Similarity 0.6803 NPC143603
Remote Similarity 0.68 NPC284775
Remote Similarity 0.6798 NPC46895
Remote Similarity 0.6784 NPC56233
Remote Similarity 0.6774 NPC256893
Remote Similarity 0.6772 NPC471312
Remote Similarity 0.6763 NPC54214
Remote Similarity 0.676 NPC133003
Remote Similarity 0.6755 NPC476322
Remote Similarity 0.6746 NPC473706
Remote Similarity 0.6742 NPC102755
Remote Similarity 0.6732 NPC306397
Remote Similarity 0.672 NPC317701
Remote Similarity 0.6706 NPC478185
Remote Similarity 0.6705 NPC237188
Remote Similarity 0.6705 NPC157583
Remote Similarity 0.6689 NPC46358
Remote Similarity 0.6687 NPC117032
Remote Similarity 0.6686 NPC478183
Remote Similarity 0.6685 NPC470677
Remote Similarity 0.6684 NPC477004
Remote Similarity 0.6667 NPC248462
Remote Similarity 0.6667 NPC102664
Remote Similarity 0.6646 NPC302159
Remote Similarity 0.6646 NPC238499
Remote Similarity 0.663 NPC135601
Remote Similarity 0.663 NPC17273
Remote Similarity 0.663 NPC141612
Remote Similarity 0.6623 NPC165370
Remote Similarity 0.6611 NPC21429
Remote Similarity 0.6609 NPC32534
Remote Similarity 0.6609 NPC91895
Remote Similarity 0.6603 NPC315320
Remote Similarity 0.6603 NPC282398
Remote Similarity 0.6575 NPC311282
Remote Similarity 0.6575 NPC282103
Remote Similarity 0.6573 NPC11126
Remote Similarity 0.6561 NPC101165
Remote Similarity 0.6559 NPC135950
Remote Similarity 0.6538 NPC476527
Remote Similarity 0.6538 NPC476131
Remote Similarity 0.6538 NPC118084
Remote Similarity 0.6524 NPC128244
Remote Similarity 0.6522 NPC324091
Remote Similarity 0.6513 NPC329825
Remote Similarity 0.6505 NPC304203
Remote Similarity 0.6505 NPC326422
Remote Similarity 0.6497 NPC69914
Remote Similarity 0.6486 NPC114974
Remote Similarity 0.6485 NPC470440
Remote Similarity 0.6484 NPC308931
Remote Similarity 0.6484 NPC99939
Remote Similarity 0.648 NPC12649
Remote Similarity 0.6474 NPC274981
Remote Similarity 0.6463 NPC190296
Remote Similarity 0.6463 NPC473901
Remote Similarity 0.6461 NPC151635
Remote Similarity 0.646 NPC251722
Remote Similarity 0.646 NPC314102
Remote Similarity 0.6452 NPC216550
Remote Similarity 0.645 NPC200214
Remote Similarity 0.645 NPC281094
Remote Similarity 0.6444 NPC24864
Remote Similarity 0.6437 NPC2414
Remote Similarity 0.6432 NPC469489
Remote Similarity 0.6429 NPC110158
Remote Similarity 0.6429 NPC228835
Remote Similarity 0.6425 NPC64436
Remote Similarity 0.6424 NPC471323
Remote Similarity 0.6421 NPC103361
Remote Similarity 0.6421 NPC81535
Remote Similarity 0.6416 NPC194881
Remote Similarity 0.6407 NPC477974
Remote Similarity 0.6402 NPC167710
Remote Similarity 0.6402 NPC476454
Remote Similarity 0.6398 NPC328029
Remote Similarity 0.6398 NPC138370
Remote Similarity 0.6392 NPC207428
Remote Similarity 0.6389 NPC164340
Remote Similarity 0.6386 NPC285731
Remote Similarity 0.6386 NPC314372
Remote Similarity 0.6383 NPC202812
Remote Similarity 0.638 NPC471574
Remote Similarity 0.638 NPC110126
Remote Similarity 0.638 NPC316811
Remote Similarity 0.638 NPC315348
Remote Similarity 0.638 NPC32002
Remote Similarity 0.6378 NPC103119
Remote Similarity 0.6378 NPC255909
Remote Similarity 0.6376 NPC84268
Remote Similarity 0.6374 NPC470205
Remote Similarity 0.6368 NPC474916
Remote Similarity 0.6364 NPC6865
Remote Similarity 0.6364 NPC153980
Remote Similarity 0.6364 NPC272458
Remote Similarity 0.6358 NPC150259
Remote Similarity 0.6358 NPC105127
Remote Similarity 0.6358 NPC84911
Remote Similarity 0.6354 NPC471997
Remote Similarity 0.6354 NPC40530
Remote Similarity 0.6354 NPC314281
Remote Similarity 0.6354 NPC477042
Remote Similarity 0.6349 NPC102592
Remote Similarity 0.6349 NPC79356
Remote Similarity 0.6349 NPC109922
Remote Similarity 0.6348 NPC252572
Remote Similarity 0.6347 NPC478186
Remote Similarity 0.6344 NPC154339
Remote Similarity 0.6343 NPC474383
Remote Similarity 0.634 NPC289086
Remote Similarity 0.6339 NPC467063

Drug Structure

External Identifiers

TTD   DIB010753
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3078468
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  189.09
ALogP  -0.6333
MLogP  2.12
XLogP  1.584
HDA  4
HBD  0
Rotatable Bonds  3
TPSA  45.56
RO5 Violation  0