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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1NCc1ccccc1 |
| InChI: | InChI=1/C17H18N5O5/c23-7-10-12(24)13(25)16(27-10)22-14-11(15(26)20-8-19-14)21-17(22)18-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-24H,6-7H2,(H,18,21)(H,19,20,26)/q-1/t10-,12+,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.5131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.361 g/mol | logS: -2.85235 | SlogP: 0.31 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0793402 | Sterimol/B1: 3.56953 | Sterimol/B2: 3.72036 | Sterimol/B3: 5.31469 | |||
| Sterimol/B4: 6.97679 | Sterimol/L: 15.3471 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.462 | Positive charged surface: 376.639 | Negative charged surface: 201.823 | Volume: 323.25 | |||
| Hydrophobic surface: 351.707 | Hydrophilic surface: 226.755 | |||||
| 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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