NPASS drugs

Drug Information

Drug ID:	NPD1058
Drug Name:	N-0861
Molecular Formula:	C13H17N5
Canonical SMILES:	Cn1cnc2c1ncnc2N[C@@H]1C[C@@H]2C[C@H]1CC2
Standard InCHI:	InChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)/t8-,9+,10+/m0/s1
Standard InCHIKey:	MTQYIGCUBBMQCJ-IVZWLZJFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1058

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	2332
0.1-0.2	23073
0.2-0.3	3105
0.3-0.4	1644
0.4-0.5	549
0.5-0.6	105
0.6-0.7	63
0.7-0.8	19
0.8-0.85	0
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	0.7817	NPC217656
Intermediate Similarity	0.7623	NPC87981
Intermediate Similarity	0.7623	NPC174114
Intermediate Similarity	0.7603	NPC244700
Intermediate Similarity	0.7535	NPC296437
Intermediate Similarity	0.7483	NPC470266
Intermediate Similarity	0.7379	NPC476528
Intermediate Similarity	0.7379	NPC476433
Intermediate Similarity	0.7329	NPC476520
Intermediate Similarity	0.7329	NPC476522
Intermediate Similarity	0.7329	NPC476013
Intermediate Similarity	0.7329	NPC474986
Intermediate Similarity	0.7302	NPC18335
Intermediate Similarity	0.7279	NPC476521
Intermediate Similarity	0.7279	NPC89139
Intermediate Similarity	0.7214	NPC104011
Intermediate Similarity	0.7181	NPC476408
Intermediate Similarity	0.7097	NPC93365
Intermediate Similarity	0.7031	NPC476564
Remote Similarity	0.6993	NPC57279
Remote Similarity	0.6963	NPC68938
Remote Similarity	0.6943	NPC195140
Remote Similarity	0.6939	NPC129756
Remote Similarity	0.6894	NPC4837
Remote Similarity	0.6894	NPC312187
Remote Similarity	0.6892	NPC317821
Remote Similarity	0.6871	NPC33996
Remote Similarity	0.6859	NPC472834
Remote Similarity	0.6853	NPC246193
Remote Similarity	0.6815	NPC472833
Remote Similarity	0.6779	NPC161659
Remote Similarity	0.6779	NPC209525
Remote Similarity	0.6772	NPC239737
Remote Similarity	0.6715	NPC189314
Remote Similarity	0.6707	NPC164845
Remote Similarity	0.6689	NPC314152
Remote Similarity	0.6689	NPC229974
Remote Similarity	0.6687	NPC472832
Remote Similarity	0.6687	NPC18308
Remote Similarity	0.6667	NPC189068
Remote Similarity	0.6624	NPC328479
Remote Similarity	0.6623	NPC309832
Remote Similarity	0.6623	NPC219313
Remote Similarity	0.6601	NPC156461
Remote Similarity	0.6601	NPC21448
Remote Similarity	0.6601	NPC107374
Remote Similarity	0.6558	NPC164665
Remote Similarity	0.6548	NPC313897
Remote Similarity	0.6538	NPC136349
Remote Similarity	0.6516	NPC269827
Remote Similarity	0.6474	NPC121222
Remote Similarity	0.6456	NPC161224
Remote Similarity	0.6407	NPC290959
Remote Similarity	0.6391	NPC476099
Remote Similarity	0.6386	NPC325906
Remote Similarity	0.6352	NPC211025
Remote Similarity	0.6352	NPC185991
Remote Similarity	0.6352	NPC85689
Remote Similarity	0.6335	NPC174802
Remote Similarity	0.6325	NPC324484
Remote Similarity	0.6312	NPC472816
Remote Similarity	0.6312	NPC321814
Remote Similarity	0.6276	NPC248007
Remote Similarity	0.6273	NPC164952
Remote Similarity	0.6273	NPC212551
Remote Similarity	0.6273	NPC302778
Remote Similarity	0.6273	NPC130586
Remote Similarity	0.6258	NPC226245
Remote Similarity	0.6216	NPC14330
Remote Similarity	0.6207	NPC473585
Remote Similarity	0.6196	NPC224076
Remote Similarity	0.6188	NPC150853
Remote Similarity	0.6174	NPC287876
Remote Similarity	0.6168	NPC323091
Remote Similarity	0.6159	NPC316618
Remote Similarity	0.6119	NPC476561
Remote Similarity	0.6111	NPC207633
Remote Similarity	0.6069	NPC139776
Remote Similarity	0.6067	NPC265111
Remote Similarity	0.6034	NPC189261
Remote Similarity	0.6023	NPC326082
Remote Similarity	0.6	NPC52238
Remote Similarity	0.5977	NPC317054
Remote Similarity	0.5964	NPC311197
Remote Similarity	0.5964	NPC313754
Remote Similarity	0.5964	NPC54320
Remote Similarity	0.5924	NPC76544
Remote Similarity	0.5924	NPC226184
Remote Similarity	0.5924	NPC167285
Remote Similarity	0.5886	NPC326529
Remote Similarity	0.5852	NPC324198
Remote Similarity	0.5852	NPC319100
Remote Similarity	0.5833	NPC24589
Remote Similarity	0.5824	NPC313514
Remote Similarity	0.5809	NPC187191
Remote Similarity	0.5809	NPC326248
Remote Similarity	0.5797	NPC476562
Remote Similarity	0.5769	NPC320818
Remote Similarity	0.5764	NPC148385
Remote Similarity	0.5741	NPC197068
Remote Similarity	0.5738	NPC78941
Remote Similarity	0.5738	NPC282458
Remote Similarity	0.5734	NPC256849
Remote Similarity	0.5723	NPC261595
Remote Similarity	0.5714	NPC252603
Remote Similarity	0.5714	NPC51000
Remote Similarity	0.569	NPC324033
Remote Similarity	0.569	NPC321458
Remote Similarity	0.5667	NPC109322
Remote Similarity	0.5643	NPC155498
Remote Similarity	0.5629	NPC180493
Remote Similarity	0.56	NPC5707

Drug Structure

External Identifiers

TTD	DIB004109
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	243.15
ALogP	-0.1383
MLogP	2.34
XLogP	1.689
HDA	5
HBD	1
Rotatable Bonds	3
TPSA	55.63
RO5 Violation	0