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| SMILES: | O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C19H23N3O6/c1-11(2)9-15(17(25)21-14(19(27)28)7-8-16(23)24)22-10-20-13-6-4-3-5-12(13)18(22)26/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,21,25)(H,23,24)(H,27,28)/p-2/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.4942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.392 g/mol | logS: -4.31 | SlogP: -1.0183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130584 | Sterimol/B1: 2.06312 | Sterimol/B2: 3.52519 | Sterimol/B3: 4.0107 | |||
| Sterimol/B4: 11.0298 | Sterimol/L: 15.5908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.876 | Positive charged surface: 335.16 | Negative charged surface: 300.716 | Volume: 354.625 | |||
| Hydrophobic surface: 351.836 | Hydrophilic surface: 284.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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