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| SMILES: | O1C(CO)C(O)C([O-])C1n1nnc2nc(nc(OC)c12)N |
| InChI: | InChI=1/C10H13N6O5/c1-20-8-4-7(12-10(11)13-8)14-15-16(4)9-6(19)5(18)3(2-17)21-9/h3,5-6,9,17-18H,2H2,1H3,(H2,11,12,13)/q-1/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=12.0356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.251 g/mol | logS: -1.0384 | SlogP: -2.0427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103921 | Sterimol/B1: 2.44211 | Sterimol/B2: 3.45594 | Sterimol/B3: 4.74226 | |||
| Sterimol/B4: 7.31321 | Sterimol/L: 14.1595 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.448 | Positive charged surface: 325.827 | Negative charged surface: 160.621 | Volume: 238.75 | |||
| Hydrophobic surface: 202.389 | Hydrophilic surface: 284.059 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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