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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C3N(C(O)C(O)(N3)C)C(=O)c2nc1 |
| InChI: | InChI=1/C13H16N5O7/c1-13(24)11(23)18-9(22)5-8(15-12(18)16-13)17(3-14-5)10-7(21)6(20)4(2-19)25-10/h3-4,6-7,10-11,19-20,23-24H,2H2,1H3,(H,15,16)/q-1/t4-,6+,7+,10-,11+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.8756 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.299 g/mol | logS: -0.53286 | SlogP: -2.8983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0656993 | Sterimol/B1: 2.59763 | Sterimol/B2: 3.6979 | Sterimol/B3: 4.13102 | |||
| Sterimol/B4: 6.34823 | Sterimol/L: 15.8577 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.212 | Positive charged surface: 342.397 | Negative charged surface: 191.816 | Volume: 282.875 | |||
| Hydrophobic surface: 228.865 | Hydrophilic surface: 305.347 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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