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| SMILES: | OC(C(Nc1ncnc2c1ccc(c2)C(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C13H13N3O5/c1-6(17)10(13(20)21)16-11-8-3-2-7(12(18)19)4-9(8)14-5-15-11/h2-6,10,17H,1H3,(H,18,19)(H,20,21)(H,14,15,16)/p-2/t6-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.7823 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.247 g/mol | logS: -2.85295 | SlogP: -2.0955 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125148 | Sterimol/B1: 2.53225 | Sterimol/B2: 4.30982 | Sterimol/B3: 4.91552 | |||
| Sterimol/B4: 5.3952 | Sterimol/L: 14.2741 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 466.607 | Positive charged surface: 234.635 | Negative charged surface: 229.354 | Volume: 244.875 | |||
| Hydrophobic surface: 185.356 | Hydrophilic surface: 281.251 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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