Drug ID:   | NPD843 |
Drug Name:   | |
Molecular Formula:   | C12H18N4O4 |
Canonical SMILES:   | OC1=NC(=O)CN(C1)[C@H]([C@H](N1CC(=NC(=O)C1)O)C)C |
Standard InCHI:   | InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/t7-,8+ |
Standard InCHIKey:   | OBYGAPWKTPDTAS-OCAPTIKFSA-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 | 0.6716 | NPC128005 |
Remote Similarity | 0.6716 | NPC84182 |
Remote Similarity | 0.6515 | NPC243964 |
Remote Similarity | 0.6479 | NPC76297 |
Remote Similarity | 0.6479 | NPC196007 |
Remote Similarity | 0.6479 | NPC214532 |
Remote Similarity | 0.6301 | NPC256312 |
Remote Similarity | 0.6301 | NPC209156 |
Remote Similarity | 0.6301 | NPC266888 |
Remote Similarity | 0.6301 | NPC161774 |
Remote Similarity | 0.6081 | NPC126186 |
Remote Similarity | 0.6027 | NPC470781 |
Remote Similarity | 0.5926 | NPC25237 |
Remote Similarity | 0.5921 | NPC470782 |
Remote Similarity | 0.5897 | NPC312315 |
Remote Similarity | 0.5821 | NPC326633 |
Remote Similarity | 0.575 | NPC470783 |
Remote Similarity | 0.5696 | NPC31756 |
Remote Similarity | 0.5679 | NPC84128 |
Remote Similarity | 0.5679 | NPC53858 |
Remote Similarity | 0.5679 | NPC284456 |
Remote Similarity | 0.5625 | NPC476156 |
Remote Similarity | 0.5625 | NPC476243 |
Remote Similarity | 0.5625 | NPC476137 |
Remote Similarity | 0.5625 | NPC476117 |
Molecular Weight   | 282.13 |
ALogP   | -2.4816 |
MLogP   | 1.9 |
XLogP   | -0.84 |
HDA   | 8 |
HBD   | 2 |
Rotatable Bonds   | 7 |
TPSA   | 105.8 |
RO5 Violation   | 0 |