NPASS drugs

Drug Information

Drug ID:	NPD1097
Drug Name:	Pinacidil Hydrate
Molecular Formula:	C13H19N5.H2O
Canonical SMILES:	CC(C(C)(C)C)NC(=NC#N)N=c1cc[nH]cc1.O
Standard InCHI:	InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2
Standard InCHIKey:	AFJCNBBHEVLGCZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1097

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	542
0.1-0.2	23732
0.2-0.3	5692
0.3-0.4	837
0.4-0.5	68
0.5-0.6	17
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	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	0.6667	NPC230087
Remote Similarity	0.6441	NPC57565
Remote Similarity	0.5897	NPC472735
Remote Similarity	0.5821	NPC212436
Remote Similarity	0.5758	NPC32934
Remote Similarity	0.5733	NPC325268
Remote Similarity	0.5696	NPC93070

Drug Structure

NPD1097 OpenBabel08201723592D 23 22 0 0 1 0 0 0 0 0999 V2000 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 9 14 3 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 3 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 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	245.16
ALogP	0.2418
MLogP	2.34
XLogP	1.798
HDA	5
HBD	2
Rotatable Bonds	8
TPSA	72.57
RO5 Violation	0