NPASS drugs

Drug Information

Drug ID:	NPD210
Drug Name:	Carbazochrome
Molecular Formula:	C10H12N4O3
Canonical SMILES:	OC(=N)N/N=C1/C=C2C(O)CN(C2=CC1=O)C
Standard InCHI:	InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)/b12-6-
Standard InCHIKey:	XSXCZNVKFKNLPR-SDQBBNPISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD210

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	62
0.1-0.2	1757
0.2-0.3	18365
0.3-0.4	9732
0.4-0.5	919
0.5-0.6	55
0.6-0.7	0
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	0.5794	NPC475975
Remote Similarity	0.5769	NPC472194
Remote Similarity	0.5688	NPC476141
Remote Similarity	0.566	NPC277341
Remote Similarity	0.566	NPC226982

Drug Structure

NPD210 OpenBabel08201723122D 21 22 0 0 1 0 0 0 0 0999 V2000 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.2812 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 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 -3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -3.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 -1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09012
ChEMBL	CHEMBL2051960
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01864
PubChem CID
ChEBI
CAS Number	69-81-8

Drug Properties

Molecular Weight	236.09
ALogP	-0.7477
MLogP	1.79
XLogP	1.075
HDA	7
HBD	4
Rotatable Bonds	5
TPSA	109.01
RO5 Violation	0