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| SMILES: | P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(n2c3ncnc(N)c3nc2)C( [O-])C1O)(=O)[O-] |
| InChI: | InChI=1/C19H24N8O11P/c20-9-1-2-26(19(32)25-9)18-13(31)14(7(3-28)36-18)38-39(33,34)35-4-8-11(29)12(30)17(37-8)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-29,31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)/q-1/p-1/t7-,8+,11-,12-,13+,14+,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.2153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.412 g/mol | logS: -1.92289 | SlogP: -4.254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0962225 | Sterimol/B1: 4.34489 | Sterimol/B2: 4.40768 | Sterimol/B3: 4.87675 | |||
| Sterimol/B4: 8.86449 | Sterimol/L: 17.8711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 796.98 | Positive charged surface: 507.456 | Negative charged surface: 289.524 | Volume: 441.25 | |||
| Hydrophobic surface: 304.849 | Hydrophilic surface: 492.131 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 12 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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