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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2c(C(=O)N)c1N |
| InChI: | InChI=1/C12H15N6O5/c13-8-4-5(10(15)22)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-20H,1,14H2,(H2,15,22)(H2,13,16,17)/q-1/t3-,6+,7-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.1399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.289 g/mol | logS: -1.66122 | SlogP: -2.1602 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126528 | Sterimol/B1: 2.54998 | Sterimol/B2: 3.9035 | Sterimol/B3: 4.30403 | |||
| Sterimol/B4: 8.48188 | Sterimol/L: 13.6154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 495.911 | Positive charged surface: 338.575 | Negative charged surface: 151.492 | Volume: 264.5 | |||
| Hydrophobic surface: 152.775 | Hydrophilic surface: 343.136 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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