Drug ID:   | NPD152 |
Drug Name:   | GCC-AP0341 |
Molecular Formula:   | C10H10ClN5S |
Canonical SMILES:   | CN=C(n1nc([nH]c1=N)c1ccc(cc1)Cl)S |
Standard InCHI:   | InChI=1S/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15) |
Standard InCHIKey:   | PWDDJOGPFSDPEK-UHFFFAOYSA-N |
Max Developmental Stage:   | Suspended |
Max Developmental Stage Source:   | TTD |
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.
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 | 0.6555 | NPC7067 |
Remote Similarity | 0.6555 | NPC469330 |
Remote Similarity | 0.6311 | NPC471319 |
Remote Similarity | 0.6311 | NPC471320 |
Remote Similarity | 0.6281 | NPC322040 |
Remote Similarity | 0.6279 | NPC77294 |
Remote Similarity | 0.627 | NPC471310 |
Remote Similarity | 0.623 | NPC108339 |
Remote Similarity | 0.6165 | NPC314141 |
Remote Similarity | 0.6106 | NPC12857 |
Remote Similarity | 0.6094 | NPC469974 |
Remote Similarity | 0.5956 | NPC288232 |
Remote Similarity | 0.5912 | NPC125416 |
Remote Similarity | 0.5893 | NPC299134 |
Remote Similarity | 0.5841 | NPC98976 |
Remote Similarity | 0.5789 | NPC271642 |
Remote Similarity | 0.5789 | NPC164802 |
Remote Similarity | 0.5766 | NPC471318 |
Remote Similarity | 0.5714 | NPC320656 |
Remote Similarity | 0.5667 | NPC169016 |
Remote Similarity | 0.5664 | NPC244738 |
Remote Similarity | 0.5652 | NPC139658 |
Remote Similarity | 0.5625 | NPC219246 |
Remote Similarity | 0.5603 | NPC98269 |
Remote Similarity | 0.5603 | NPC325662 |
TTD   | DIB012596 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 267.03 |
ALogP   | 1.1396 |
MLogP   | 1.79 |
XLogP   | 3.723 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 5 |
TPSA   | 102.64 |
RO5 Violation   | 0 |