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| SMILES: | O=C\1N(C)C(=O)NC(=O)/C/1=C/NC(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C10H11N3O7/c1-13-8(17)4(7(16)12-10(13)20)3-11-5(9(18)19)2-6(14)15/h3,5,11H,2H2,1H3,(H,14,15)(H,18,19)(H,12,16,20)/p-2/b4-3+/t5-/m0/s1 |
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Potential Energy Epot(MMFF94)=16.5526 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.196 g/mol | logS: -0.8654 | SlogP: -4.5734 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0573667 | Sterimol/B1: 3.07905 | Sterimol/B2: 3.18878 | Sterimol/B3: 3.90496 | |||
| Sterimol/B4: 5.61104 | Sterimol/L: 13.3629 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 461.936 | Positive charged surface: 232.897 | Negative charged surface: 229.039 | Volume: 223.5 | |||
| Hydrophobic surface: 136.306 | Hydrophilic surface: 325.63 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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: 0 | ||||
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