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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1n1nnc2c1N=C(OC)NC2=O |
| InChI: | InChI=1/C11H14N5O7/c1-22-11-12-8-4(9(21)13-11)14-15-16(8)10-7(20)6(19)5(18)3(2-17)23-10/h3,5-7,10,17-19H,2H2,1H3,(H,12,13,21)/q-1/t3-,5+,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.6245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.261 g/mol | logS: -0.01633 | SlogP: -2.8385 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.214374 | Sterimol/B1: 2.10329 | Sterimol/B2: 3.82525 | Sterimol/B3: 5.44905 | |||
| Sterimol/B4: 7.01193 | Sterimol/L: 12.8004 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.616 | Positive charged surface: 322.09 | Negative charged surface: 186.526 | Volume: 258.875 | |||
| Hydrophobic surface: 216.174 | Hydrophilic surface: 292.442 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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