NPASS drugs

Drug Information

Drug ID:	NPD515
Drug Name:	Cyclopropavir
Molecular Formula:	C11H13N5O3
Canonical SMILES:	OCC1(CO)C/C/1=C/n1cnc2c1[nH]c(=N)nc2O
Standard InCHI:	"InChI=1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/b6-2-"
Standard InCHIKey:	KMUNHOKTIVSFRA-KXFIGUGUSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD515

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	183891
0.1-0.2	27758
0.2-0.3	55
0.3-0.4	23
0.4-0.5	8
0.5-0.6	5
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5156	NPC61198
Remote Similarity	0.5156	NPC105915
Remote Similarity	0.5082	NPC35410
Remote Similarity	0.5082	NPC327579
Remote Similarity	0.5077	NPC262926

Drug Structure

NPD515 OpenBabel08201723202D 24 26 0 0 0 0 0 0 0 0999 V2000 4.3304 -3.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 -2.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -1.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 -2.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 -2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -2.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 -1.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -0.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 6 2 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	263.1
ALogP	-1.7326
MLogP	1.79
XLogP	-1.24
HDA	8
HBD	5
Rotatable Bonds	6
TPSA	126.75
RO5 Violation	0