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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)N1CCCC1C(=O)N |
| InChI: | InChI=1/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/p+1/t10-,11+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.3876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.398 g/mol | logS: -1.62785 | SlogP: -2.38903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0815414 | Sterimol/B1: 2.55528 | Sterimol/B2: 3.12676 | Sterimol/B3: 3.90654 | |||
| Sterimol/B4: 8.39599 | Sterimol/L: 15.6321 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.939 | Positive charged surface: 458.176 | Negative charged surface: 145.763 | Volume: 333.375 | |||
| Hydrophobic surface: 296.765 | Hydrophilic surface: 307.174 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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