NPASS drugs

Drug Information

Drug ID:	NPD1060
Drug Name:
Molecular Formula:	C13H17N5O2
Canonical SMILES:	N=c1[nH]c2c([nH]1)n(CC1CC1)c(=O)n(c2=O)CC1CC1
Standard InCHI:	InChI=1S/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)
Standard InCHIKey:	KSPYMJJKQMWWNB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1060

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	874
0.1-0.2	25228
0.2-0.3	3854
0.3-0.4	794
0.4-0.5	138
0.5-0.6	1
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	0.6026	NPC326633

Drug Structure

NPD1060 OpenBabel08201723592D 23 26 0 0 0 0 0 0 0 0999 V2000 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.2709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.6831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 2.6831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 4.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 2.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011581
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71356
ChEBI
CAS Number

Drug Properties

Molecular Weight	275.14
ALogP	-0.757
MLogP	2.12
XLogP	2.257
HDA	7
HBD	3
Rotatable Bonds	4
TPSA	88.53
RO5 Violation	0