 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC3CC(N(O)C(C3)(C)C)(C)C)c2nc1 |
| InChI: | InChI=1/C19H29N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-27,29H,5-7H2,1-4H3,(H,20,21,23)/q-1/t11-,13+,14+,17+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=76.1236 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.478 g/mol | logS: -2.54133 | SlogP: 0.7942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0550135 | Sterimol/B1: 2.71281 | Sterimol/B2: 3.52435 | Sterimol/B3: 5.50107 | |||
| Sterimol/B4: 6.07257 | Sterimol/L: 18.9118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.48 | Positive charged surface: 494.744 | Negative charged surface: 180.736 | Volume: 389.25 | |||
| Hydrophobic surface: 387.281 | Hydrophilic surface: 288.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
