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| SMILES: | O=C1NC(=NC=2NCC3N(C1=2)C=[N+](C3)c1ccc(cc1)C(=O)NC(CCC(=O)[O -])C(=O)[O-])N |
| InChI: | InChI=1/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=95.3221 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.423 g/mol | logS: -3.59225 | SlogP: -4.3617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419212 | Sterimol/B1: 2.50467 | Sterimol/B2: 4.77544 | Sterimol/B3: 5.26306 | |||
| Sterimol/B4: 6.81352 | Sterimol/L: 20.579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702 | Positive charged surface: 431.517 | Negative charged surface: 270.483 | Volume: 386.625 | |||
| Hydrophobic surface: 253.599 | Hydrophilic surface: 448.401 | |||||
| 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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