NPASS drugs

Drug Information

Drug ID:	NPD9255
Drug Name:	Metronidazole Benzoate
Molecular Formula:	C7H6O2.C6H9N3O3
Canonical SMILES:	OC(=O)c1ccccc1.OCCn1c(C)ncc1N(=O)=O
Standard InCHI:	InChI=1S/C7H6O2.C6H9N3O3/c8-7(9)6-4-2-1-3-5-6;1-5-7-4-6(9(11)12)8(5)2-3-10/h1-5H,(H,8,9);4,10H,2-3H2,1H3
Standard InCHIKey:	IWJNWLCKXALHSX-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9255

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	8005
0.1-0.2	19235
0.2-0.3	3088
0.3-0.4	339
0.4-0.5	177
0.5-0.6	42
0.6-0.7	3
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	1.0	NPC332382
Remote Similarity	0.6863	NPC190949
Remote Similarity	0.6176	NPC237936
Remote Similarity	0.6034	NPC273327
Remote Similarity	0.5812	NPC326248
Remote Similarity	0.5812	NPC187191
Remote Similarity	0.576	NPC63433
Remote Similarity	0.568	NPC313547
Remote Similarity	0.5652	NPC9639
Remote Similarity	0.5649	NPC109322
Remote Similarity	0.562	NPC119133

Drug Structure

NPD9255 OpenBabel08211713262D 23 23 0 0 0 0 0 0 0 0999 V2000 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4295 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 -1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9263 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4295 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9295 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2385 -2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6205 -2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -3.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -2.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 -3.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7484 -4.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	171.06
ALogP	0.2875
MLogP	1.46
XLogP	0.017
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	81.19
RO5 Violation	0