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| SMILES: | O=C1NC(=O)N(C=C1C)CC(=O)NC(C(=O)Nc1cc2c(nccc2)cc1)CO |
| InChI: | InChI=1/C19H19N5O5/c1-11-8-24(19(29)23-17(11)27)9-16(26)22-15(10-25)18(28)21-13-4-5-14-12(7-13)3-2-6-20-14/h2-8,15,25H,9-10H2,1H3,(H,21,28)(H,22,26)(H,23,27,29)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.3727 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.391 g/mol | logS: -2.87901 | SlogP: 0.106 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0265019 | Sterimol/B1: 3.18775 | Sterimol/B2: 3.40114 | Sterimol/B3: 4.27536 | |||
| Sterimol/B4: 5.73796 | Sterimol/L: 20.2885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.13 | Positive charged surface: 418.345 | Negative charged surface: 239.052 | Volume: 351.875 | |||
| Hydrophobic surface: 411.073 | Hydrophilic surface: 252.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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.