 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CCC(OCC)=O)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H18N5O5/c1-2-23-8(20)4-3-7-10(21)11(22)14(24-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21H,2-4H2,1H3,(H2,15,16,17)/q-1/t7-,10+,11-,14+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.6476 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.328 g/mol | logS: -2.05581 | SlogP: -0.0953 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0563109 | Sterimol/B1: 2.45772 | Sterimol/B2: 3.72734 | Sterimol/B3: 4.33343 | |||
| Sterimol/B4: 7.82352 | Sterimol/L: 17.3097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.16 | Positive charged surface: 415.782 | Negative charged surface: 165.378 | Volume: 298 | |||
| Hydrophobic surface: 290.681 | Hydrophilic surface: 290.479 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
