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| SMILES: | S=P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2[O-])CO1)O |
| InChI: | InChI=1/C10H11N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10H,1H2,(H,17,22)(H2,11,12,13)/q-1/t4-,6+,7-,10-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=19.2248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.268 g/mol | logS: -2.77162 | SlogP: -0.1673 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0686546 | Sterimol/B1: 2.47636 | Sterimol/B2: 3.95888 | Sterimol/B3: 4.73068 | |||
| Sterimol/B4: 6.51626 | Sterimol/L: 15.9651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.851 | Positive charged surface: 294.062 | Negative charged surface: 212.789 | Volume: 259.375 | |||
| Hydrophobic surface: 162.179 | Hydrophilic surface: 344.672 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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