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| SMILES: | S=C1NC(=Nc2n(cnc12)C1OC(COP(=O)([O-])[O-])C(O)C1O)N |
| InChI: | InChI=1/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/p-2/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=18.6868 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.274 g/mol | logS: -1.84956 | SlogP: -4.4022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.072347 | Sterimol/B1: 2.70604 | Sterimol/B2: 4.12792 | Sterimol/B3: 4.34209 | |||
| Sterimol/B4: 6.6207 | Sterimol/L: 16.3191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.163 | Positive charged surface: 260.82 | Negative charged surface: 275.343 | Volume: 277 | |||
| Hydrophobic surface: 135.304 | Hydrophilic surface: 400.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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: 0 | ||||
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