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| SMILES: | O1C(COC(=O)CCC(=O)[O-])C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H16N5O7/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(24)10(23)6(26-14)3-25-8(22)2-1-7(20)21/h4-6,10-11,14,23H,1-3H2,(H,20,21)(H2,15,16,17)/q-1/p-1/t6-,10+,11+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.1749 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.302 g/mol | logS: -1.66504 | SlogP: -2.3653 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0576337 | Sterimol/B1: 2.36278 | Sterimol/B2: 4.9686 | Sterimol/B3: 5.32121 | |||
| Sterimol/B4: 5.55882 | Sterimol/L: 18.4797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.06 | Positive charged surface: 374.996 | Negative charged surface: 217.064 | Volume: 297.75 | |||
| Hydrophobic surface: 226.726 | Hydrophilic surface: 365.334 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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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