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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(N)=CC(=O)c2nc1 |
| InChI: | InChI=1/C11H13N4O5/c12-6-1-4(17)7-10(14-6)15(3-13-7)11-9(19)8(18)5(2-16)20-11/h1,3,5,8-9,11,16,18H,2H2,(H3,12,14,17)/q-1/t5-,8+,9-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.1799 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.248 g/mol | logS: -0.5523 | SlogP: -1.5634 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0605005 | Sterimol/B1: 2.87439 | Sterimol/B2: 3.70758 | Sterimol/B3: 4.44637 | |||
| Sterimol/B4: 4.52201 | Sterimol/L: 12.9326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 453.89 | Positive charged surface: 295.879 | Negative charged surface: 158.011 | Volume: 232.5 | |||
| Hydrophobic surface: 198.426 | Hydrophilic surface: 255.464 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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