Drug ID:   | NPD9468 |
Drug Name:   | |
Molecular Formula:   | C8H5BrN2O7 |
Canonical SMILES:   | OC(=O)c1c(N(=O)=O)c(O)c(c(c1N(=O)=O)Br)C |
Standard InCHI:   | InChI=1S/C8H5BrN2O7/c1-2-4(9)5(10(15)16)3(8(13)14)6(7(2)12)11(17)18/h12H,1H3,(H,13,14) |
Standard InCHIKey:   | GIZRPXSAIKOADF-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 0.6821 | NPC43218 |
Remote Similarity | 0.6503 | NPC241392 |
Remote Similarity | 0.6493 | NPC477825 |
Remote Similarity | 0.6402 | NPC477827 |
Remote Similarity | 0.6402 | NPC477826 |
Remote Similarity | 0.6359 | NPC41488 |
Remote Similarity | 0.6348 | NPC159722 |
Remote Similarity | 0.629 | NPC40209 |
Remote Similarity | 0.6284 | NPC477828 |
Remote Similarity | 0.6216 | NPC315829 |
Remote Similarity | 0.6188 | NPC181526 |
Remote Similarity | 0.6054 | NPC323798 |
Remote Similarity | 0.6011 | NPC314252 |
Remote Similarity | 0.599 | NPC98416 |
Remote Similarity | 0.5989 | NPC316574 |
Remote Similarity | 0.593 | NPC321869 |
Remote Similarity | 0.592 | NPC8467 |
Remote Similarity | 0.5896 | NPC316282 |
Remote Similarity | 0.5893 | NPC174576 |
Remote Similarity | 0.5867 | NPC475983 |
Remote Similarity | 0.5862 | NPC474815 |
Remote Similarity | 0.58 | NPC471778 |
Remote Similarity | 0.5787 | NPC314278 |
Remote Similarity | 0.5771 | NPC112336 |
Remote Similarity | 0.5771 | NPC474814 |
Remote Similarity | 0.5748 | NPC470021 |
Remote Similarity | 0.5714 | NPC130931 |
Remote Similarity | 0.5707 | NPC317872 |
Remote Similarity | 0.5676 | NPC171882 |
Remote Similarity | 0.5676 | NPC121510 |
Remote Similarity | 0.5676 | NPC85661 |
Remote Similarity | 0.567 | NPC91234 |
Remote Similarity | 0.5631 | NPC46679 |
Remote Similarity | 0.5628 | NPC199737 |
Remote Similarity | 0.5619 | NPC288854 |
Remote Similarity | 0.5618 | NPC2982 |
Remote Similarity | 0.5615 | NPC315224 |
Molecular Weight   | 319.93 |
ALogP   | 2.1509 |
MLogP   | 1.24 |
XLogP   | 2.248 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 9 |
TPSA   | 143.81 |
RO5 Violation   | 0 |