NPASS drugs

Drug Information

Drug ID:	NPD9270
Drug Name:
Molecular Formula:	C7H7N5
Canonical SMILES:	N=c1nn[nH]n1c1ccccc1
Standard InCHI:	InChI=1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)
Standard InCHIKey:	ULIDRMKBVYYVIQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9270

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	2028
0.1-0.2	11209
0.2-0.3	12592
0.3-0.4	3822
0.4-0.5	1064
0.5-0.6	152
0.6-0.7	20
0.7-0.8	2
0.8-0.85	1
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
Intermediate Similarity	0.802	NPC317642
Intermediate Similarity	0.7143	NPC134825
Intermediate Similarity	0.7	NPC229477
Remote Similarity	0.6957	NPC271732
Remote Similarity	0.6909	NPC474430
Remote Similarity	0.6897	NPC314141
Remote Similarity	0.6881	NPC326792
Remote Similarity	0.6864	NPC125416
Remote Similarity	0.6842	NPC301874
Remote Similarity	0.6737	NPC66775
Remote Similarity	0.6667	NPC75999
Remote Similarity	0.6667	NPC92689
Remote Similarity	0.6522	NPC20322
Remote Similarity	0.6364	NPC288232
Remote Similarity	0.6339	NPC75496
Remote Similarity	0.6275	NPC307456
Remote Similarity	0.6154	NPC24060
Remote Similarity	0.6154	NPC15839
Remote Similarity	0.6075	NPC262295
Remote Similarity	0.6068	NPC313362
Remote Similarity	0.605	NPC302790
Remote Similarity	0.605	NPC164802
Remote Similarity	0.6	NPC31651
Remote Similarity	0.5983	NPC328877
Remote Similarity	0.5963	NPC173991
Remote Similarity	0.5963	NPC315403
Remote Similarity	0.5948	NPC291610
Remote Similarity	0.5935	NPC187036
Remote Similarity	0.5935	NPC296163
Remote Similarity	0.5926	NPC43655
Remote Similarity	0.5909	NPC191444
Remote Similarity	0.5893	NPC322040
Remote Similarity	0.5872	NPC297532
Remote Similarity	0.5872	NPC30445
Remote Similarity	0.5872	NPC111233
Remote Similarity	0.587	NPC216159
Remote Similarity	0.5833	NPC79618
Remote Similarity	0.5833	NPC434
Remote Similarity	0.5818	NPC240134
Remote Similarity	0.5818	NPC107135
Remote Similarity	0.5818	NPC176858
Remote Similarity	0.5789	NPC145754
Remote Similarity	0.5776	NPC213774
Remote Similarity	0.5766	NPC78154
Remote Similarity	0.5752	NPC476483
Remote Similarity	0.5748	NPC313449
Remote Similarity	0.5748	NPC192209
Remote Similarity	0.5714	NPC252794
Remote Similarity	0.5669	NPC84268
Remote Similarity	0.5664	NPC108800
Remote Similarity	0.563	NPC178681
Remote Similarity	0.5625	NPC42483
Remote Similarity	0.5614	NPC469330
Remote Similarity	0.5603	NPC125746

Drug Structure

External Identifiers

TTD	DIB005235
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	161.07
ALogP	-0.56
MLogP	1.68
XLogP	2.285
HDA	5
HBD	2
Rotatable Bonds	1
TPSA	63.84
RO5 Violation	0