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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C(N)C(C)C |
| InChI: | InChI=1/C16H21N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/p-1/t13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.843 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.354 g/mol | logS: -2.56078 | SlogP: -0.07163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113525 | Sterimol/B1: 2.59251 | Sterimol/B2: 3.59746 | Sterimol/B3: 3.79988 | |||
| Sterimol/B4: 8.06452 | Sterimol/L: 12.9843 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.543 | Positive charged surface: 325.213 | Negative charged surface: 195.43 | Volume: 295.875 | |||
| Hydrophobic surface: 315.3 | Hydrophilic surface: 208.243 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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