 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccc(cc1)-c1[nH]nnn1)c1ccc(cc1)-c1[nH]nnn1 |
| InChI: | InChI=1/C15H11N9O/c25-15(11-3-1-9(2-4-11)13-17-21-22-18-13)16-12-7-5-10(6-8-12)14-19-23-24-20-14/h1-8H,(H,16,25)(H,17,18,21,22)(H,19,20,23,24) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=85.2524 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.315 g/mol | logS: -4.62735 | SlogP: 1.2991 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00858902 | Sterimol/B1: 2.18734 | Sterimol/B2: 2.50944 | Sterimol/B3: 2.93137 | |||
| Sterimol/B4: 5.3443 | Sterimol/L: 20.0074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.278 | Positive charged surface: 229.612 | Negative charged surface: 251.248 | Volume: 285.75 | |||
| Hydrophobic surface: 354.278 | Hydrophilic surface: 194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
