Drug ID:   | NPD360 |
Drug Name:   | Semustine |
Molecular Formula:   | C10H18ClN3O2 |
Canonical SMILES:   | ClCCN(C(=NC1CCC(CC1)C)O)N=O |
Standard InCHI:   | InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15) |
Standard InCHIKey:   | FVLVBPDQNARYJU-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.5692 | NPC110136 |
Molecular Weight   | 247.11 |
ALogP   | 0.9966 |
MLogP   | 1.9 |
XLogP   | 2.82 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 65.26 |
RO5 Violation   | 0 |