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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=NC(=O)c2cc1)N |
| InChI: | InChI=1/C11H13N4O5/c12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10/h1-2,5-7,10,16-17H,3H2,(H3,12,13,14,19)/q-1/t5-,6-,7-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=18.8311 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.248 g/mol | logS: -0.42326 | SlogP: -1.4863 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0672314 | Sterimol/B1: 2.51764 | Sterimol/B2: 3.0684 | Sterimol/B3: 3.40511 | |||
| Sterimol/B4: 7.10067 | Sterimol/L: 12.5521 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 452.763 | Positive charged surface: 267.071 | Negative charged surface: 185.691 | Volume: 229.875 | |||
| Hydrophobic surface: 180.284 | Hydrophilic surface: 272.479 | |||||
| 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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