NPASS drugs

Drug Information

Drug ID:	NPD9195
Drug Name:	Secnidazole
Molecular Formula:	C7H11N3O3
Canonical SMILES:	CC(Cn1c(C)ncc1N(=O)=O)O
Standard InCHI:	InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3
Standard InCHIKey:	KPQZUUQMTUIKBP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9195

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	2868
0.1-0.2	23599
0.2-0.3	3652
0.3-0.4	540
0.4-0.5	148
0.5-0.6	80
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	0.9583	NPC332382
Remote Similarity	0.6604	NPC190949
Remote Similarity	0.6102	NPC273327
Remote Similarity	0.5943	NPC237936
Remote Similarity	0.5882	NPC326248
Remote Similarity	0.5882	NPC187191
Remote Similarity	0.5827	NPC63433
Remote Similarity	0.5772	NPC207633
Remote Similarity	0.5769	NPC327579
Remote Similarity	0.5748	NPC313547
Remote Similarity	0.5726	NPC9639
Remote Similarity	0.5714	NPC109322
Remote Similarity	0.5691	NPC119133
Remote Similarity	0.5625	NPC327613

Drug Structure

External Identifiers

TTD	DIB011315
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	185.08
ALogP	0.2768
MLogP	1.57
XLogP	0.477
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	81.19
RO5 Violation	0