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| SMILES: | P1(OC2C(O1)C(OC2CO)n1c2N=Cn3c(ncc3)-c2nc1)(=O)[O-] |
| InChI: | InChI=1/C12H12N5O6P/c18-3-6-8-9(23-24(19,20)22-8)12(21-6)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18H,3H2,(H,19,20)/p-1/t6-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.3169 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.223 g/mol | logS: -2.02403 | SlogP: -1.5645 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0775117 | Sterimol/B1: 3.81013 | Sterimol/B2: 3.90419 | Sterimol/B3: 4.11065 | |||
| Sterimol/B4: 6.30921 | Sterimol/L: 14.6154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.237 | Positive charged surface: 295.426 | Negative charged surface: 212.811 | Volume: 266.625 | |||
| Hydrophobic surface: 227.638 | Hydrophilic surface: 280.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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