 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CCCNc1ncnc2c1c(ccc2)C(O)=O)CC |
| InChI: | InChI=1/C14H17N3O3/c1-2-20-8-4-7-15-13-12-10(14(18)19)5-3-6-11(12)16-9-17-13/h3,5-6,9H,2,4,7-8H2,1H3,(H,18,19)(H,15,16,17) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.3681 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 275.308 g/mol | logS: -2.88316 | SlogP: 2.1665 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0185769 | Sterimol/B1: 2.81618 | Sterimol/B2: 2.87513 | Sterimol/B3: 3.59049 | |||
| Sterimol/B4: 6.23121 | Sterimol/L: 17.0441 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.719 | Positive charged surface: 363.11 | Negative charged surface: 152.479 | Volume: 261.375 | |||
| Hydrophobic surface: 341.039 | Hydrophilic surface: 179.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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
