NPASS drugs

Drug Information

Drug ID:	NPD918
Drug Name:
Molecular Formula:	C12H8N4O6S
Canonical SMILES:	O=C(c1ccc(s1)N(=O)=O)N/N=C/C=C/c1ccc(o1)N(=O)=O
Standard InCHI:	InChI=1S/C12H8N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)/b2-1+,13-7+
Standard InCHIKey:	IDUMOVRJNBNOTR-BIZLIJPVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD918

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	622
0.1-0.2	8265
0.2-0.3	5287
0.3-0.4	13832
0.4-0.5	2832
0.5-0.6	51
0.6-0.7	1
0.7-0.8	0
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
Remote Similarity	0.6448	NPC320751
Remote Similarity	0.5667	NPC130655

Drug Structure

NPD918 OpenBabel08201723412D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7884 -0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0498 -0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9794 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 1.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 2.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7711 -2.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 2.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 -3.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7492 -2.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -2.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -1.2808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 3.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 13 2 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007716
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.02
ALogP	1.4488
MLogP	1.57
XLogP	3.275
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	169.12
RO5 Violation	0