NPASS drugs

Drug Information

Drug ID:	NPD8864
Drug Name:
Molecular Formula:	C5H9N3O2
Canonical SMILES:	OC(=O)CN1CCNC1=N
Standard InCHI:	InChI=1S/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)
Standard InCHIKey:	AMHZIUVRYRVYBA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8864

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	7561
0.1-0.2	19950
0.2-0.3	2564
0.3-0.4	548
0.4-0.5	205
0.5-0.6	52
0.6-0.7	8
0.7-0.8	2
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	0.7885	NPC195448
Intermediate Similarity	0.7843	NPC40511
Remote Similarity	0.6833	NPC10915
Remote Similarity	0.65	NPC245768
Remote Similarity	0.6346	NPC216443
Remote Similarity	0.6212	NPC322206
Remote Similarity	0.6066	NPC202525
Remote Similarity	0.6056	NPC133183
Remote Similarity	0.6029	NPC226453
Remote Similarity	0.6029	NPC103130
Remote Similarity	0.5965	NPC198301
Remote Similarity	0.5962	NPC134570
Remote Similarity	0.5942	NPC278881
Remote Similarity	0.5902	NPC204607
Remote Similarity	0.5857	NPC325534
Remote Similarity	0.5857	NPC327985
Remote Similarity	0.5789	NPC27836
Remote Similarity	0.5763	NPC153556
Remote Similarity	0.5763	NPC141953
Remote Similarity	0.5758	NPC302003
Remote Similarity	0.5758	NPC11433
Remote Similarity	0.5758	NPC245346
Remote Similarity	0.5741	NPC69179
Remote Similarity	0.5735	NPC118429
Remote Similarity	0.5735	NPC273037
Remote Similarity	0.5694	NPC81647
Remote Similarity	0.5667	NPC314598
Remote Similarity	0.5667	NPC182969
Remote Similarity	0.5634	NPC287693
Remote Similarity	0.5616	NPC322274

Drug Structure

External Identifiers

TTD	DIB001454
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2896
ChEBI
CAS Number

Drug Properties

Molecular Weight	143.07
ALogP	-0.8879
MLogP	1.46
XLogP	0.135
HDA	5
HBD	3
Rotatable Bonds	3
TPSA	76.42
RO5 Violation	0