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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)C(=O)NO |
| InChI: | InChI=1/C12H14N5O6/c13-9-6-4(11(21)16-22)1-17(10(6)15-3-14-9)12-8(20)7(19)5(2-18)23-12/h1,3,5,7-8,12,18-19,22H,2H2,(H,16,21)(H2,13,14,15)/q-1/t5-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.5958 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.273 g/mol | logS: -1.43247 | SlogP: -1.7223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108855 | Sterimol/B1: 4.40094 | Sterimol/B2: 4.63026 | Sterimol/B3: 4.8409 | |||
| Sterimol/B4: 6.83562 | Sterimol/L: 13.5774 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 505.668 | Positive charged surface: 312.573 | Negative charged surface: 187.519 | Volume: 262.125 | |||
| Hydrophobic surface: 154.083 | Hydrophilic surface: 351.585 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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