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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)C(=O)NC |
| InChI: | InChI=1/C13H16N5O5/c1-15-12(22)5-2-18(11-7(5)10(14)16-4-17-11)13-9(21)8(20)6(3-19)23-13/h2,4,6,8-9,13,19-20H,3H2,1H3,(H,15,22)(H2,14,16,17)/q-1/t6-,8+,9-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.4838 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.301 g/mol | logS: -1.52309 | SlogP: -1.4817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0912161 | Sterimol/B1: 2.39896 | Sterimol/B2: 3.8674 | Sterimol/B3: 4.10858 | |||
| Sterimol/B4: 10.0762 | Sterimol/L: 12.8854 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.345 | Positive charged surface: 364.038 | Negative charged surface: 150.563 | Volume: 275.75 | |||
| Hydrophobic surface: 227.299 | Hydrophilic surface: 293.046 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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