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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC=NC(=O)c2c2c1ncnc2N |
| InChI: | InChI=1/C13H13N6O5/c14-9-5-6-11(17-3-18-12(6)23)19(10(5)16-2-15-9)13-8(22)7(21)4(1-20)24-13/h2-4,7-8,13,20-21H,1H2,(H2,14,15,16)(H,17,18,23)/q-1/t4-,7+,8-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.9528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.284 g/mol | logS: -2.39107 | SlogP: -1.2473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0580325 | Sterimol/B1: 2.53737 | Sterimol/B2: 3.01805 | Sterimol/B3: 3.45791 | |||
| Sterimol/B4: 9.07168 | Sterimol/L: 12.6403 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 480.905 | Positive charged surface: 324.613 | Negative charged surface: 150.945 | Volume: 267 | |||
| Hydrophobic surface: 176.508 | Hydrophilic surface: 304.397 | |||||
| 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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