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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1N1CC(CC1)c1ccccc1 |
| InChI: | InChI=1/C20H22N5O5/c26-9-13-15(27)16(28)19(30-13)25-17-14(18(29)22-10-21-17)23-20(25)24-7-6-12(8-24)11-4-2-1-3-5-11/h1-5,10,12-13,15-16,19,26-27H,6-9H2,(H,21,22,29)/q-1/t12-,13-,15-,16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.7784 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.426 g/mol | logS: -3.26994 | SlogP: 0.4254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0865758 | Sterimol/B1: 4.06845 | Sterimol/B2: 5.21625 | Sterimol/B3: 5.55252 | |||
| Sterimol/B4: 6.50085 | Sterimol/L: 17.0624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.721 | Positive charged surface: 417.554 | Negative charged surface: 227.167 | Volume: 367.375 | |||
| Hydrophobic surface: 398.736 | Hydrophilic surface: 245.985 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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