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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1NCC)N |
| InChI: | InChI=1/C12H17N6O5/c1-2-14-12-15-5-8(16-11(13)17-9(5)22)18(12)10-7(21)6(20)4(3-19)23-10/h4,6-7,10,19-20H,2-3H2,1H3,(H,14,15)(H3,13,16,17,22)/q-1/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=19.6316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.305 g/mol | logS: -1.46259 | SlogP: -1.8503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117482 | Sterimol/B1: 2.4976 | Sterimol/B2: 3.94343 | Sterimol/B3: 4.33849 | |||
| Sterimol/B4: 7.80127 | Sterimol/L: 13.3711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.786 | Positive charged surface: 346.695 | Negative charged surface: 165.091 | Volume: 272 | |||
| Hydrophobic surface: 193.957 | Hydrophilic surface: 317.829 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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