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| SMILES: | O1C(CO)C(O)C([O-])C1n1nnc2c1C=C(NC2=O)N |
| InChI: | InChI=1/C10H12N5O5/c11-5-1-3-6(9(19)12-5)13-14-15(3)10-8(18)7(17)4(2-16)20-10/h1,4,7-8,10,16-17H,2H2,(H3,11,12,19)/q-1/t4-,7+,8-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.2828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.236 g/mol | logS: 0.23564 | SlogP: -2.5762 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102848 | Sterimol/B1: 3.18263 | Sterimol/B2: 3.48193 | Sterimol/B3: 4.16626 | |||
| Sterimol/B4: 5.34003 | Sterimol/L: 13.3879 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 451.724 | Positive charged surface: 272.147 | Negative charged surface: 179.578 | Volume: 225.5 | |||
| Hydrophobic surface: 140.827 | Hydrophilic surface: 310.897 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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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