NPASS drugs

Drug Information

Drug ID:	NPD9101
Drug Name:	pyrazinoylguanidine
Molecular Formula:	C6H7N5O
Canonical SMILES:	NC(=N)N=C(c1cnccn1)O
Standard InCHI:	InChI=1S/C6H7N5O/c7-6(8)11-5(12)4-3-9-1-2-10-4/h1-3H,(H4,7,8,11,12)
Standard InCHIKey:	WNBSDCKJFDZMHT-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9101

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	2967
0.1-0.2	22554
0.2-0.3	3013
0.3-0.4	1734
0.4-0.5	537
0.5-0.6	67
0.6-0.7	11
0.7-0.8	7
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	0.7944	NPC63433
Intermediate Similarity	0.7798	NPC240084
Intermediate Similarity	0.767	NPC317307
Intermediate Similarity	0.7416	NPC100312
Intermediate Similarity	0.7222	NPC204104
Intermediate Similarity	0.7203	NPC144223
Intermediate Similarity	0.7143	NPC270637
Remote Similarity	0.6818	NPC180417
Remote Similarity	0.66	NPC76536
Remote Similarity	0.6471	NPC262236
Remote Similarity	0.6422	NPC293163
Remote Similarity	0.6396	NPC59314
Remote Similarity	0.6311	NPC277608
Remote Similarity	0.6186	NPC313547
Remote Similarity	0.6186	NPC327613
Remote Similarity	0.6092	NPC158948
Remote Similarity	0.605	NPC149621
Remote Similarity	0.605	NPC215597
Remote Similarity	0.5966	NPC41958
Remote Similarity	0.5909	NPC9639
Remote Similarity	0.5897	NPC27699
Remote Similarity	0.5877	NPC273327
Remote Similarity	0.5862	NPC119133
Remote Similarity	0.5806	NPC327579
Remote Similarity	0.5772	NPC68938
Remote Similarity	0.5664	NPC320256
Remote Similarity	0.5606	NPC243319
Remote Similarity	0.5604	NPC284039
Remote Similarity	0.5604	NPC229

Drug Structure

External Identifiers

TTD	DIB016590
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	165.07
ALogP	-0.686
MLogP	1.46
XLogP	-0.884
HDA	6
HBD	3
Rotatable Bonds	4
TPSA	108.24
RO5 Violation	0