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| SMILES: | OCC(NC(=O)c1cc2[nH]cnc2cc1)C(=O)Nc1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C18H16N6O3/c25-8-15(17(27)24-18-22-12-3-1-2-4-13(12)23-18)21-16(26)10-5-6-11-14(7-10)20-9-19-11/h1-7,9,15,25H,8H2,(H,19,20)(H,21,26)(H2,22,23,24,27)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.2744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.365 g/mol | logS: -4.76604 | SlogP: 1.1686 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0269782 | Sterimol/B1: 2.40654 | Sterimol/B2: 2.81076 | Sterimol/B3: 4.16711 | |||
| Sterimol/B4: 7.05149 | Sterimol/L: 20.6564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.786 | Positive charged surface: 390.32 | Negative charged surface: 235.466 | Volume: 325.25 | |||
| Hydrophobic surface: 396.909 | Hydrophilic surface: 228.877 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.