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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1[nH]ncn1 |
| InChI: | InChI=1/C14H13N5O3/c20-13(12-16-7-17-19-12)18-11(14(21)22)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6-7,11,15H,5H2,(H,18,20)(H,21,22)(H,16,17,19)/p-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.6357 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.282 g/mol | logS: -2.33689 | SlogP: -0.62303 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0509403 | Sterimol/B1: 2.16584 | Sterimol/B2: 4.01175 | Sterimol/B3: 4.40293 | |||
| Sterimol/B4: 5.39821 | Sterimol/L: 15.9029 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.325 | Positive charged surface: 293.3 | Negative charged surface: 209.505 | Volume: 264.75 | |||
| Hydrophobic surface: 248.93 | Hydrophilic surface: 257.395 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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