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| SMILES: | O1C(CO)C(O)C(O)C1n1c2ncnc(NCCC(=O)[O-])c2nc1 |
| InChI: | InChI=1/C13H17N5O6/c19-3-6-9(22)10(23)13(24-6)18-5-17-8-11(14-2-1-7(20)21)15-4-16-12(8)18/h4-6,9-10,13,19,22-23H,1-3H2,(H,20,21)(H,14,15,16)/p-1/t6-,9+,10-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.7648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.3 g/mol | logS: -1.17647 | SlogP: -2.9148 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0457893 | Sterimol/B1: 2.46074 | Sterimol/B2: 2.53708 | Sterimol/B3: 4.48869 | |||
| Sterimol/B4: 6.15534 | Sterimol/L: 17.8853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.386 | Positive charged surface: 376.222 | Negative charged surface: 166.164 | Volume: 281 | |||
| Hydrophobic surface: 231.708 | Hydrophilic surface: 310.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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