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| SMILES: | O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2nc(ncc2nc1)N |
| InChI: | InChI=1/C16H19N5O7/c1-7(22)25-5-11-12(26-8(2)23)13(27-9(3)24)15(28-11)21-6-19-10-4-18-16(17)20-14(10)21/h4,6,11-13,15H,5H2,1-3H3,(H2,17,18,20)/t11-,12-,13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.5628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.356 g/mol | logS: -3.10737 | SlogP: -0.1721 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.20163 | Sterimol/B1: 2.50277 | Sterimol/B2: 5.03948 | Sterimol/B3: 5.05798 | |||
| Sterimol/B4: 8.27481 | Sterimol/L: 16.5761 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.831 | Positive charged surface: 405.696 | Negative charged surface: 208.136 | Volume: 337.25 | |||
| Hydrophobic surface: 377.203 | Hydrophilic surface: 236.628 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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 | ||||
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Ions/Tautomers related molecules: no related molecules available.