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| SMILES: | O=C([O-])C(NC1=NC=NC2=NC=NC12)CCC(=O)[O-] |
| InChI: | InChI=1/C10H11N5O4/c16-6(17)2-1-5(10(18)19)15-9-7-8(12-3-11-7)13-4-14-9/h3-5,7H,1-2H2,(H,16,17)(H,18,19)(H,11,12,13,14,15)/p-2/t5-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.5667 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.213 g/mol | logS: -1.99063 | SlogP: -3.526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111056 | Sterimol/B1: 2.57751 | Sterimol/B2: 3.46204 | Sterimol/B3: 3.52437 | |||
| Sterimol/B4: 7.55564 | Sterimol/L: 12.5942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 455.062 | Positive charged surface: 249.519 | Negative charged surface: 205.543 | Volume: 216.125 | |||
| Hydrophobic surface: 129.855 | Hydrophilic surface: 325.207 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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