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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(=O)([O-])[O-])C(O)C1O |
| InChI: | InChI=1/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/p-2/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=29.5235 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.259 g/mol | logS: -1.79863 | SlogP: -3.4978 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0863677 | Sterimol/B1: 2.57099 | Sterimol/B2: 3.53476 | Sterimol/B3: 3.88599 | |||
| Sterimol/B4: 6.01735 | Sterimol/L: 15.9163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 505.7 | Positive charged surface: 253.653 | Negative charged surface: 252.047 | Volume: 261.75 | |||
| Hydrophobic surface: 174.781 | Hydrophilic surface: 330.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | ||||
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