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| SMILES: | O1C(CCC(=O)N)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C12H15N6O4/c13-6(19)2-1-5-8(20)9(21)12(22-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20H,1-2H2,(H2,13,19)(H2,14,15,16)/q-1/t5-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.8772 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.29 g/mol | logS: -1.59899 | SlogP: -1.1731 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0853262 | Sterimol/B1: 2.097 | Sterimol/B2: 4.72105 | Sterimol/B3: 4.97644 | |||
| Sterimol/B4: 5.1946 | Sterimol/L: 15.0616 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.106 | Positive charged surface: 353.187 | Negative charged surface: 158.919 | Volume: 260.875 | |||
| Hydrophobic surface: 173.744 | Hydrophilic surface: 338.362 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
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