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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)=8.71713 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: 0.0744876 | Sterimol/B1: 2.18648 | Sterimol/B2: 2.70469 | Sterimol/B3: 4.40968 | |||
| Sterimol/B4: 7.01215 | Sterimol/L: 16.7209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.362 | Positive charged surface: 308.983 | Negative charged surface: 206.379 | Volume: 262.5 | |||
| Hydrophobic surface: 206.606 | Hydrophilic surface: 308.756 | |||||
| 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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