NPASS drugs

Drug Information

Drug ID:	NPD8185
Drug Name:	ruthenium complexes, Procept
Molecular Formula:	C3H4N2
Canonical SMILES:	c1ncc[nH]1
Standard InCHI:	InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
Standard InCHIKey:	RAXXELZNTBOGNW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8185

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	24324
0.1-0.2	4466
0.2-0.3	1548
0.3-0.4	414
0.4-0.5	89
0.5-0.6	34
0.6-0.7	10
0.7-0.8	2
0.8-0.85	1
0.85-0.9	1
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	NPC237936
High Similarity	0.8889	NPC190949
Intermediate Similarity	0.809	NPC9639
Intermediate Similarity	0.75	NPC111132
Intermediate Similarity	0.7347	NPC155498
Remote Similarity	0.6857	NPC327613
Remote Similarity	0.6768	NPC326248
Remote Similarity	0.6768	NPC187191
Remote Similarity	0.6514	NPC68938
Remote Similarity	0.6261	NPC15566
Remote Similarity	0.6176	NPC332382
Remote Similarity	0.6162	NPC51000
Remote Similarity	0.6154	NPC180462
Remote Similarity	0.6134	NPC243319
Remote Similarity	0.6058	NPC273327
Remote Similarity	0.595	NPC25465
Remote Similarity	0.595	NPC235501
Remote Similarity	0.5949	NPC158948
Remote Similarity	0.5865	NPC293163
Remote Similarity	0.5714	NPC18223
Remote Similarity	0.5714	NPC237812
Remote Similarity	0.5701	NPC59314
Remote Similarity	0.5664	NPC313547
Remote Similarity	0.5657	NPC326364
Remote Similarity	0.5648	NPC476099
Remote Similarity	0.5648	NPC18335

Drug Structure

External Identifiers

TTD	DIB003812
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	68.04
ALogP	-0.4204
MLogP	1.57
XLogP	-0.109
HDA	2
HBD	1
Rotatable Bonds	0
TPSA	28.68
RO5 Violation	0