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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2[n+](c1)C)N |
| InChI: | InChI=1/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,13,14,20)/t4-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=-12.1308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.271 g/mol | logS: -0.6068 | SlogP: -2.4934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101674 | Sterimol/B1: 2.20779 | Sterimol/B2: 3.9097 | Sterimol/B3: 4.0349 | |||
| Sterimol/B4: 8.40624 | Sterimol/L: 13.2722 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.432 | Positive charged surface: 365.37 | Negative charged surface: 123.062 | Volume: 248.125 | |||
| Hydrophobic surface: 171.577 | Hydrophilic surface: 316.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 2 | |||
| 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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