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| SMILES: | O=C1NC(=NC=2NCC3N(C1=2)CN(CC3)c1ccc(cc1)C(=O)NC(CCC(=O)[O-]) C(=O)[O-])N |
| InChI: | InChI=1/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-10-27(8-7-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/p-2/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.7806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.458 g/mol | logS: -3.36805 | SlogP: -3.88 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0725637 | Sterimol/B1: 2.90976 | Sterimol/B2: 3.40749 | Sterimol/B3: 6.18069 | |||
| Sterimol/B4: 8.52945 | Sterimol/L: 17.9703 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.936 | Positive charged surface: 454.365 | Negative charged surface: 267.571 | Volume: 409.625 | |||
| Hydrophobic surface: 307.374 | Hydrophilic surface: 414.562 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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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