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| SMILES: | Oc1ccc(cc1)CC1NC(N(CC(=O)N)C1=O)\C=C\c1[nH]cnc1 |
| InChI: | InChI=1/C17H19N5O3/c18-15(24)9-22-16(6-3-12-8-19-10-20-12)21-14(17(22)25)7-11-1-4-13(23)5-2-11/h1-6,8,10,14,16,21,23H,7,9H2,(H2,18,24)(H,19,20)/b6-3+/t14-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=50.7578 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.371 g/mol | logS: -2.23047 | SlogP: -0.01703 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111622 | Sterimol/B1: 2.44381 | Sterimol/B2: 4.90741 | Sterimol/B3: 4.94802 | |||
| Sterimol/B4: 6.15511 | Sterimol/L: 15.0554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.122 | Positive charged surface: 419.493 | Negative charged surface: 175.629 | Volume: 317.375 | |||
| Hydrophobic surface: 361.386 | Hydrophilic surface: 233.736 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.