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| SMILES: | O1C(C(=O)NCC(=O)[O-])C(N)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C12H16N4O6/c1-5-4-16(12(21)15-10(5)19)7-2-6(13)9(22-7)11(20)14-3-8(17)18/h4,6-7,9H,2-3,13H2,1H3,(H,14,20)(H,17,18)(H,15,19,21)/p-1/t6-,7+,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=8.25862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.274 g/mol | logS: -0.81821 | SlogP: -3.2496 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0426189 | Sterimol/B1: 2.02718 | Sterimol/B2: 2.99951 | Sterimol/B3: 3.14025 | |||
| Sterimol/B4: 7.79277 | Sterimol/L: 15.8343 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.217 | Positive charged surface: 302.744 | Negative charged surface: 213.472 | Volume: 263 | |||
| Hydrophobic surface: 205.295 | Hydrophilic surface: 310.922 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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