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| SMILES: | O=C1NC(=NC=2NCC3[N+](C1=2)=CN(CC3)c1ccc(cc1)C(=O)NC(CCC(=O)[ O-])C(=O)[O-])N |
| InChI: | InChI=1/C21H23N7O6/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/h1-4,10,13-14H,5-9H2,(H6-,22,23,24,25,26,29,30,31,32,33,34)/p-1/t13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.5234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.45 g/mol | logS: -3.79402 | SlogP: -4.0987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0580591 | Sterimol/B1: 3.12453 | Sterimol/B2: 3.2964 | Sterimol/B3: 6.4719 | |||
| Sterimol/B4: 7.88279 | Sterimol/L: 18.9587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.718 | Positive charged surface: 448.75 | Negative charged surface: 272.968 | Volume: 405.75 | |||
| Hydrophobic surface: 284.266 | Hydrophilic surface: 437.452 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 2 | |||
| 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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