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| SMILES: | O1C(CO)C(O)C([O-])C1n1nc2N=CNC(=O)c2c1 |
| InChI: | InChI=1/C10H11N4O5/c15-2-5-6(16)7(17)10(19-5)14-1-4-8(13-14)11-3-12-9(4)18/h1,3,5-7,10,15-16H,2H2,(H,11,12,13,18)/q-1/t5-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.7728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 267.221 g/mol | logS: -0.36515 | SlogP: -1.5685 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127737 | Sterimol/B1: 3.61076 | Sterimol/B2: 3.78749 | Sterimol/B3: 3.80021 | |||
| Sterimol/B4: 5.37816 | Sterimol/L: 13.2325 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 440.496 | Positive charged surface: 268.868 | Negative charged surface: 171.628 | Volume: 214.875 | |||
| Hydrophobic surface: 146.262 | Hydrophilic surface: 294.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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