NPASS drugs

Drug Information

Drug ID:	NPD974
Drug Name:
Molecular Formula:	C13H13F2N6O4P
Canonical SMILES:	Fc1ccc(c(c1)F)C(OP(=O)(O)O)(Cn1cncn1)Cn1cncn1
Standard InCHI:	InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)
Standard InCHIKey:	GHJWNRRCRIGGIO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD974

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	275
0.1-0.2	2383
0.2-0.3	10330
0.3-0.4	13187
0.4-0.5	4549
0.5-0.6	165
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	0.6601	NPC52764
Remote Similarity	0.5714	NPC475998
Remote Similarity	0.566	NPC326232
Remote Similarity	0.5625	NPC273830

Drug Structure

NPD974 OpenBabel08201723592D 28 30 0 0 0 0 0 0 0 0999 V2000 3.9659 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 2.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 3.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 3.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9659 -0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 -0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -1.0974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 -1.0974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 3.7789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 2.8585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 1.7313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 2.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 2.5143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -1.4516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -0.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 16 2 0 0 0 0 8 20 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 25 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015630
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.07
ALogP	0.328
MLogP	1.46
XLogP	-0.462
HDA	10
HBD	2
Rotatable Bonds	11
TPSA	137.99
RO5 Violation	0