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| SMILES: | O1C(C(=O)NCC)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C12H15N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19H,2H2,1H3,(H,14,21)(H2,13,15,16)/q-1/t6-,7+,8+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.1583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.29 g/mol | logS: -1.73652 | SlogP: -1.3025 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0490072 | Sterimol/B1: 2.86352 | Sterimol/B2: 2.99709 | Sterimol/B3: 4.33544 | |||
| Sterimol/B4: 5.87362 | Sterimol/L: 15.6094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.655 | Positive charged surface: 364.83 | Negative charged surface: 145.824 | Volume: 262.375 | |||
| Hydrophobic surface: 232.453 | Hydrophilic surface: 278.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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