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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N(C)C(=O)CNC(=O)c2nc1 |
| InChI: | InChI=1/C12H15N4O6/c1-15-6(18)2-13-10(21)7-11(15)16(4-14-7)12-9(20)8(19)5(3-17)22-12/h4-5,8-9,12,17,19H,2-3H2,1H3,(H,13,21)/q-1/t5-,8+,9+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.0315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.274 g/mol | logS: -0.37447 | SlogP: -2.2655 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145712 | Sterimol/B1: 2.14181 | Sterimol/B2: 2.40955 | Sterimol/B3: 5.25684 | |||
| Sterimol/B4: 6.97989 | Sterimol/L: 13.0467 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 465.731 | Positive charged surface: 312.987 | Negative charged surface: 152.744 | Volume: 256.25 | |||
| Hydrophobic surface: 225.063 | Hydrophilic surface: 240.668 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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