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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)NC(=O)C(C)C |
| InChI: | InChI=1/C14H18N5O6/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13/h4-6,8-9,13,20-21H,3H2,1-2H3,(H2,16,17,18,23,24)/q-1/t6-,8+,9+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=44.4695 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.327 g/mol | logS: -1.4294 | SlogP: -1.4686 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0725652 | Sterimol/B1: 2.13483 | Sterimol/B2: 3.14594 | Sterimol/B3: 4.80069 | |||
| Sterimol/B4: 9.13761 | Sterimol/L: 15.2541 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.523 | Positive charged surface: 357.291 | Negative charged surface: 210.232 | Volume: 297.125 | |||
| Hydrophobic surface: 264.451 | Hydrophilic surface: 303.072 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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