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| SMILES: | P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(n2c3N=C(NC(=O)c3nc2 )N)C(O)C1O)(=O)[O-] |
| InChI: | InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-12(31)13(6(3-28)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/p-1/t6-,7+,10-,11-,12-,13+,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=7.18439 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 587.419 g/mol | logS: -1.55435 | SlogP: -5.528 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0843708 | Sterimol/B1: 3.74074 | Sterimol/B2: 4.78785 | Sterimol/B3: 4.96464 | |||
| Sterimol/B4: 8.57201 | Sterimol/L: 19.7976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 807.497 | Positive charged surface: 500.877 | Negative charged surface: 306.62 | Volume: 450.875 | |||
| Hydrophobic surface: 267.331 | Hydrophilic surface: 540.166 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 13 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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