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| SMILES: | O=C1NC(=NC=2NCC3N(C1=2)C(=O)N(C3)c1ccc(cc1)C(=O)NC(CCC(=O)[O -])C(=O)[O-])N |
| InChI: | InChI=1/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.7124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.414 g/mol | logS: -3.46681 | SlogP: -4.1076 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0447796 | Sterimol/B1: 2.49244 | Sterimol/B2: 4.96018 | Sterimol/B3: 5.28975 | |||
| Sterimol/B4: 7.16295 | Sterimol/L: 20.0709 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.035 | Positive charged surface: 424.816 | Negative charged surface: 281.219 | Volume: 391.25 | |||
| Hydrophobic surface: 263.151 | Hydrophilic surface: 442.884 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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