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| SMILES: | O1C(C(=O)NCC(=O)[O-])C(O)C(O)C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C12H13N5O7/c18-4(19)1-13-11(23)8-6(20)7(21)12(24-8)17-3-16-5-9(17)14-2-15-10(5)22/h2-3,6-8,12,20-21H,1H2,(H,13,23)(H,18,19)(H,14,15,22)/p-1/t6-,7-,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.3785 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.256 g/mol | logS: -1.24613 | SlogP: -4.1329 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0644487 | Sterimol/B1: 2.51705 | Sterimol/B2: 2.95979 | Sterimol/B3: 4.33215 | |||
| Sterimol/B4: 5.73028 | Sterimol/L: 17.2854 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.89 | Positive charged surface: 311.205 | Negative charged surface: 205.684 | Volume: 263.625 | |||
| Hydrophobic surface: 173.044 | Hydrophilic surface: 343.846 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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: 0 | ||||
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