NPASS drugs

Drug Information

Drug ID:	NPD9626
Drug Name:
Molecular Formula:	C9H14N4O2
Canonical SMILES:	CCn1cnc(c1C(=NC)O)C(=NC)O
Standard InCHI:	InChI=1S/C9H14N4O2/c1-4-13-5-12-6(8(14)10-2)7(13)9(15)11-3/h5H,4H2,1-3H3,(H,10,14)(H,11,15)
Standard InCHIKey:	RYRFAMRQBZNEPX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9626

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.

Range	Similarity Score Range
0-0.1	184
0.1-0.2	24735
0.2-0.3	3982
0.3-0.4	1634
0.4-0.5	163
0.5-0.6	110
0.6-0.7	72
0.7-0.8	9
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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	0.8208	NPC119133
Intermediate Similarity	0.785	NPC10466
Intermediate Similarity	0.7736	NPC293163
Intermediate Similarity	0.7699	NPC313547
Intermediate Similarity	0.7523	NPC59314
Intermediate Similarity	0.7521	NPC327579
Intermediate Similarity	0.7456	NPC41958
Intermediate Similarity	0.7188	NPC61198
Intermediate Similarity	0.7109	NPC262926
Intermediate Similarity	0.7077	NPC30326
Remote Similarity	0.6935	NPC248007
Remote Similarity	0.6909	NPC320256
Remote Similarity	0.6899	NPC319221
Remote Similarity	0.6822	NPC324009
Remote Similarity	0.6815	NPC251233
Remote Similarity	0.6815	NPC211820
Remote Similarity	0.6794	NPC320818
Remote Similarity	0.6791	NPC186619
Remote Similarity	0.6765	NPC89147
Remote Similarity	0.6765	NPC177169
Remote Similarity	0.6765	NPC274384
Remote Similarity	0.672	NPC109322
Remote Similarity	0.6715	NPC64705
Remote Similarity	0.6715	NPC232408
Remote Similarity	0.6694	NPC139776
Remote Similarity	0.6691	NPC318590
Remote Similarity	0.6667	NPC180493
Remote Similarity	0.6642	NPC317746
Remote Similarity	0.6618	NPC315642
Remote Similarity	0.6618	NPC74306
Remote Similarity	0.6612	NPC63433
Remote Similarity	0.6555	NPC47936
Remote Similarity	0.6529	NPC327613
Remote Similarity	0.6522	NPC476561
Remote Similarity	0.6522	NPC273327
Remote Similarity	0.6504	NPC240084
Remote Similarity	0.6471	NPC317821
Remote Similarity	0.6439	NPC57279
Remote Similarity	0.6397	NPC129756
Remote Similarity	0.6357	NPC189068
Remote Similarity	0.6324	NPC33996
Remote Similarity	0.6312	NPC219313
Remote Similarity	0.6312	NPC309832
Remote Similarity	0.6311	NPC256849
Remote Similarity	0.6293	NPC326248
Remote Similarity	0.6293	NPC187191
Remote Similarity	0.6288	NPC287876
Remote Similarity	0.6286	NPC156461
Remote Similarity	0.6286	NPC21448
Remote Similarity	0.6286	NPC107374
Remote Similarity	0.6271	NPC476099
Remote Similarity	0.6271	NPC476564
Remote Similarity	0.6259	NPC311197
Remote Similarity	0.6259	NPC8590
Remote Similarity	0.6259	NPC229974
Remote Similarity	0.6259	NPC313754
Remote Similarity	0.6259	NPC54320
Remote Similarity	0.625	NPC75131
Remote Similarity	0.6241	NPC164665
Remote Similarity	0.6212	NPC14330
Remote Similarity	0.6197	NPC269827
Remote Similarity	0.619	NPC52238
Remote Similarity	0.6181	NPC150853
Remote Similarity	0.6179	NPC303899
Remote Similarity	0.6165	NPC104011
Remote Similarity	0.6165	NPC246193
Remote Similarity	0.6159	NPC210947
Remote Similarity	0.6154	NPC87981
Remote Similarity	0.6154	NPC174114
Remote Similarity	0.614	NPC9639
Remote Similarity	0.6134	NPC476562
Remote Similarity	0.6115	NPC209525
Remote Similarity	0.6115	NPC161659
Remote Similarity	0.6111	NPC136349
Remote Similarity	0.6093	NPC14590
Remote Similarity	0.6061	NPC144223
Remote Similarity	0.6053	NPC51000
Remote Similarity	0.604	NPC239737
Remote Similarity	0.6028	NPC314152
Remote Similarity	0.6027	NPC211025
Remote Similarity	0.6027	NPC85689
Remote Similarity	0.6027	NPC185991
Remote Similarity	0.5986	NPC207633
Remote Similarity	0.5986	NPC321814
Remote Similarity	0.5986	NPC321052
Remote Similarity	0.5986	NPC472816
Remote Similarity	0.5985	NPC126634
Remote Similarity	0.5984	NPC278549
Remote Similarity	0.5974	NPC261595
Remote Similarity	0.5959	NPC326694
Remote Similarity	0.595	NPC155498
Remote Similarity	0.5946	NPC130586
Remote Similarity	0.5946	NPC164952
Remote Similarity	0.5946	NPC212551
Remote Similarity	0.5946	NPC302778
Remote Similarity	0.5942	NPC470140
Remote Similarity	0.5935	NPC324033
Remote Similarity	0.5935	NPC321458
Remote Similarity	0.5926	NPC243319
Remote Similarity	0.5909	NPC15566
Remote Similarity	0.5906	NPC174802
Remote Similarity	0.5899	NPC470141
Remote Similarity	0.5887	NPC4837
Remote Similarity	0.5887	NPC312187
Remote Similarity	0.5882	NPC470138
Remote Similarity	0.5878	NPC328479
Remote Similarity	0.5867	NPC224076
Remote Similarity	0.5828	NPC316618
Remote Similarity	0.5828	NPC93365
Remote Similarity	0.5828	NPC226245
Remote Similarity	0.5822	NPC121222
Remote Similarity	0.5821	NPC180462
Remote Similarity	0.5816	NPC470139
Remote Similarity	0.5798	NPC332382
Remote Similarity	0.5789	NPC195140
Remote Similarity	0.5785	NPC111132
Remote Similarity	0.5775	NPC185903
Remote Similarity	0.5769	NPC252603
Remote Similarity	0.5758	NPC5707
Remote Similarity	0.5705	NPC161224
Remote Similarity	0.5703	NPC148385
Remote Similarity	0.5691	NPC163105
Remote Similarity	0.5682	NPC470142
Remote Similarity	0.5664	NPC226184
Remote Similarity	0.5664	NPC167285
Remote Similarity	0.5664	NPC286696
Remote Similarity	0.5664	NPC76544
Remote Similarity	0.5652	NPC235501
Remote Similarity	0.5641	NPC323091
Remote Similarity	0.5625	NPC199790
Remote Similarity	0.5617	NPC164845
Remote Similarity	0.561	NPC18335

Drug Structure

External Identifiers

TTD	DIB007581
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6168
ChEBI
CAS Number

Drug Properties

Molecular Weight	210.11
ALogP	-0.2653
MLogP	1.79
XLogP	0.551
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	83
RO5 Violation	0