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| SMILES: | O=C(NCc1nc2n(c1)C=CC=C2)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C16H19N3O3/c20-15(12-5-1-2-6-13(12)16(21)22)17-9-11-10-19-8-4-3-7-14(19)18-11/h3-4,7-8,10,12-13H,1-2,5-6,9H2,(H,17,20)(H,21,22)/p-1/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=26.9524 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.338 g/mol | logS: -2.26684 | SlogP: 0.8195 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0834993 | Sterimol/B1: 2.60617 | Sterimol/B2: 3.58452 | Sterimol/B3: 4.34734 | |||
| Sterimol/B4: 5.45997 | Sterimol/L: 16.1686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.529 | Positive charged surface: 332.846 | Negative charged surface: 204.683 | Volume: 286 | |||
| Hydrophobic surface: 402.173 | Hydrophilic surface: 135.356 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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