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| SMILES: | P1(OC(C(O)C2NC3C(N=C(NC3=O)N)N=C2)C(O)CO1)(=O)[O-] |
| InChI: | InChI=1/C10H16N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,3-8,13,16-17H,2H2,(H,19,20)(H3,11,14,15,18)/p-1/t3-,4-,5+,6+,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.0408 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.232 g/mol | logS: -0.01057 | SlogP: -5.2964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11684 | Sterimol/B1: 3.31315 | Sterimol/B2: 4.53073 | Sterimol/B3: 4.68973 | |||
| Sterimol/B4: 5.46129 | Sterimol/L: 14.2713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.686 | Positive charged surface: 310.657 | Negative charged surface: 179.029 | Volume: 263.375 | |||
| Hydrophobic surface: 150.092 | Hydrophilic surface: 339.594 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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