NPASS drugs

Drug Information

Drug ID:	NPD8587
Drug Name:
Molecular Formula:	C4H6N4O3
Canonical SMILES:	OC(=N)NC1N=C(N=C1O)O
Standard InCHI:	"InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)"
Standard InCHIKey:	POJWUDADGALRAB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8587

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	197786
0.1-0.2	13845
0.2-0.3	100
0.3-0.4	6
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC111710
High Similarity	1.0	NPC153556
High Similarity	1.0	NPC141953

Drug Structure

External Identifiers

TTD	DNAP001615
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	204
ChEBI
CAS Number

Drug Properties

Molecular Weight	158.04
ALogP	-0.2279
MLogP	1.13
XLogP	-0.469
HDA	7
HBD	5
Rotatable Bonds	5
TPSA	121.29
RO5 Violation	0