NPASS drugs

Drug Information

Drug ID:	NPD1017
Drug Name:
Molecular Formula:	C13H15N8O2
Canonical SMILES:	O=C1N([N]CC1n1ccnn1)c1ncnc(c1)N1CCOCC1
Standard InCHI:	InChI=1S/C13H15N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7,9-10H,3-6,8H2
Standard InCHIKey:	HNFZBNFBIRYNDS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1017

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	659
0.1-0.2	24443
0.2-0.3	3064
0.3-0.4	2101
0.4-0.5	449
0.5-0.6	167
0.6-0.7	7
0.7-0.8	0
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
Remote Similarity	0.6272	NPC197068
Remote Similarity	0.6242	NPC109322
Remote Similarity	0.6149	NPC207633
Remote Similarity	0.6065	NPC68938
Remote Similarity	0.6012	NPC129756
Remote Similarity	0.6012	NPC246193
Remote Similarity	0.6	NPC180493
Remote Similarity	0.5989	NPC324484
Remote Similarity	0.5976	NPC317821
Remote Similarity	0.5956	NPC325906
Remote Similarity	0.5922	NPC239737
Remote Similarity	0.5909	NPC256849
Remote Similarity	0.5906	NPC229974
Remote Similarity	0.5892	NPC290959
Remote Similarity	0.5886	NPC252603
Remote Similarity	0.5876	NPC328479
Remote Similarity	0.5862	NPC309832
Remote Similarity	0.5843	NPC57279
Remote Similarity	0.5838	NPC107374
Remote Similarity	0.5838	NPC156461
Remote Similarity	0.5838	NPC21448
Remote Similarity	0.5805	NPC164665
Remote Similarity	0.5805	NPC189068
Remote Similarity	0.5801	NPC195140
Remote Similarity	0.5789	NPC161659
Remote Similarity	0.5789	NPC209525
Remote Similarity	0.5787	NPC321052
Remote Similarity	0.5774	NPC321929
Remote Similarity	0.5771	NPC269827
Remote Similarity	0.5771	NPC219313
Remote Similarity	0.5754	NPC302778
Remote Similarity	0.5754	NPC212551
Remote Similarity	0.5732	NPC148385
Remote Similarity	0.5723	NPC314152
Remote Similarity	0.5706	NPC136349
Remote Similarity	0.5691	NPC224076
Remote Similarity	0.5674	NPC150853
Remote Similarity	0.5673	NPC33996
Remote Similarity	0.5668	NPC125659
Remote Similarity	0.5668	NPC168702
Remote Similarity	0.5658	NPC476099
Remote Similarity	0.5642	NPC185991
Remote Similarity	0.5642	NPC85689
Remote Similarity	0.5642	NPC211025
Remote Similarity	0.5635	NPC174802
Remote Similarity	0.5635	NPC60537
Remote Similarity	0.5629	NPC104011
Remote Similarity	0.5611	NPC321814
Remote Similarity	0.5611	NPC472816
Remote Similarity	0.5605	NPC303899
Remote Similarity	0.5602	NPC326529

Drug Structure

NPD1017 OpenBabel08201723592D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8195 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8195 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0875 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -3.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -3.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 -2.5227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 21 1 0 0 0 0 13 22 2 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 M RAD 1 17 2 M END $$$$

External Identifiers

TTD	DIB009027
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	316.14
ALogP	-1.282
MLogP	1.79
XLogP	-0.472
HDA	10
HBD	1
Rotatable Bonds	3
TPSA	101.3
RO5 Violation	0