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| SMILES: | OC1C(N)C=C(CC1O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C9H15N3O4/c10-5-1-4(2-6(13)8(5)15)9(16)12-3-7(11)14/h1,5-6,8,13,15H,2-3,10H2,(H2,11,14)(H,12,16)/t5-,6-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=40.3339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 229.236 g/mol | logS: 0.12588 | SlogP: -3.0329 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0764239 | Sterimol/B1: 2.98965 | Sterimol/B2: 3.31598 | Sterimol/B3: 3.56372 | |||
| Sterimol/B4: 4.96885 | Sterimol/L: 13.3587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 433.583 | Positive charged surface: 310.615 | Negative charged surface: 122.968 | Volume: 202.625 | |||
| Hydrophobic surface: 130.387 | Hydrophilic surface: 303.196 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
