Drug Information| Drug ID: | NPD9367 |
| Drug Name: | PCNU |
| Molecular Formula: | C8H11ClN4O4 |
| Canonical SMILES: | OC(=NC1CCC(=NC1=O)O)N(N=O)CCCl |
| Standard InCHI: | InChI=1S/C8H11ClN4O4/c9-3-4-13(12-17)8(16)10-5-1-2-6(14)11-7(5)15/h5H,1-4H2,(H,10,16)(H,11,14,15) |
| Standard InCHIKey: | KHWIRCOLWPNBJP-UHFFFAOYSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9367Similarity 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.
Similar Natural Products 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 | 0.5802 | NPC128005 |
| Remote Similarity | 0.5802 | NPC84182 |
| Remote Similarity | 0.5698 | NPC209156 |
| Remote Similarity | 0.5698 | NPC256312 |
| Remote Similarity | 0.5698 | NPC266888 |
| Remote Similarity | 0.5698 | NPC161774 |
| Remote Similarity | 0.5647 | NPC214532 |
| Remote Similarity | 0.5647 | NPC76297 |
| Remote Similarity | 0.5647 | NPC328457 |
| Remote Similarity | 0.5647 | NPC196007 |
| Remote Similarity | 0.5641 | NPC321536 |
| Remote Similarity | 0.5625 | NPC243964 |
| TTD | DIB004140 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 262.05 |
| ALogP | -0.1711 |
| MLogP | 1.35 |
| XLogP | -0.039 |
| HDA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| TPSA | 114.92 |
| RO5 Violation | 0 |