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| SMILES: | O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCC(O)=O)c2nc1 |
| InChI: | InChI=1/C14H19N5O6/c20-4-7-10(23)11(24)14(25-7)19-6-18-9-12(16-5-17-13(9)19)15-3-1-2-8(21)22/h5-7,10-11,14,20,23-24H,1-4H2,(H,21,22)(H,15,16,17)/t7-,10+,11+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.9151 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.335 g/mol | logS: -1.11779 | SlogP: -1.19 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0296705 | Sterimol/B1: 2.49608 | Sterimol/B2: 2.5495 | Sterimol/B3: 4.09286 | |||
| Sterimol/B4: 7.63732 | Sterimol/L: 18.6654 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.137 | Positive charged surface: 443.233 | Negative charged surface: 147.903 | Volume: 300.375 | |||
| Hydrophobic surface: 246.045 | Hydrophilic surface: 345.092 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | 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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Ions/Tautomers related molecules
