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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1N=CNC2=O)C(=O)[O-] |
| InChI: | InChI=1/C12H12N3O7/c16-2-5-7(17)8(18)11(22-5)15-1-4(12(20)21)6-9(15)13-3-14-10(6)19/h1,3,5,7-8,11,16-17H,2H2,(H,20,21)(H,13,14,19)/q-1/p-1/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.452 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.234 g/mol | logS: -0.60218 | SlogP: -2.6 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107391 | Sterimol/B1: 3.5747 | Sterimol/B2: 3.9718 | Sterimol/B3: 4.10068 | |||
| Sterimol/B4: 6.12203 | Sterimol/L: 13.3441 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 475.095 | Positive charged surface: 261.581 | Negative charged surface: 213.514 | Volume: 245.375 | |||
| Hydrophobic surface: 153.115 | Hydrophilic surface: 321.98 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | 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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