Drug ID:   | NPD9586 |
Drug Name:   | Nimustine |
Molecular Formula:   | C9H13ClN6O2 |
Canonical SMILES:   | Cc1ncc(c(=N)[nH]1)CN=C(N(N=O)CCCl)O |
Standard InCHI:   | InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14) |
Standard InCHIKey:   | VFEDRRNHLBGPNN-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 2 |
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 | 0.6143 | NPC212436 |
Molecular Weight   | 272.08 |
ALogP   | -0.358 |
MLogP   | 1.46 |
XLogP   | 0.028 |
HDA   | 6 |
HBD   | 3 |
Rotatable Bonds   | 9 |
TPSA   | 113.5 |
RO5 Violation   | 0 |