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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nccc(NC3CC3)c2nc1 |
| InChI: | InChI=1/C14H17N4O4/c19-5-9-11(20)12(21)14(22-9)18-6-16-10-8(17-7-1-2-7)3-4-15-13(10)18/h3-4,6-7,9,11-12,14,19-20H,1-2,5H2,(H,15,17)/q-1/t9-,11-,12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.2918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.314 g/mol | logS: -1.66246 | SlogP: 0.1508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0500671 | Sterimol/B1: 2.92413 | Sterimol/B2: 3.27578 | Sterimol/B3: 4.24142 | |||
| Sterimol/B4: 5.88956 | Sterimol/L: 15.7596 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.902 | Positive charged surface: 359.385 | Negative charged surface: 161.517 | Volume: 273.875 | |||
| Hydrophobic surface: 315.146 | Hydrophilic surface: 205.756 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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