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| SMILES: | O1C(C(=O)N)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C10H11N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17H,(H2,12,19)(H2,11,13,14)/q-1/t4-,5-,6+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.9282 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.236 g/mol | logS: -1.5153 | SlogP: -1.9533 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117114 | Sterimol/B1: 2.4041 | Sterimol/B2: 3.48415 | Sterimol/B3: 4.93145 | |||
| Sterimol/B4: 5.25192 | Sterimol/L: 13.6266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 455.128 | Positive charged surface: 309.243 | Negative charged surface: 145.885 | Volume: 225.875 | |||
| Hydrophobic surface: 118.758 | Hydrophilic surface: 336.37 | |||||
| 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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