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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)-c1nnn[n-]1 |
| InChI: | InChI=1/C12H12N8O4/c13-9-6-4(10-16-18-19-17-10)1-20(11(6)15-3-14-9)12-8(23)7(22)5(2-21)24-12/h1,3,5,7-8,12,21-22H,2H2,(H2-,13,14,15,16,17,18,19)/q-2/t5-,7+,8-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.0869 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.28 g/mol | logS: -2.03759 | SlogP: -2.0321 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103594 | Sterimol/B1: 3.79035 | Sterimol/B2: 3.96113 | Sterimol/B3: 5.52007 | |||
| Sterimol/B4: 6.3772 | Sterimol/L: 13.2901 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 505.632 | Positive charged surface: 273.04 | Negative charged surface: 226.681 | Volume: 267.125 | |||
| Hydrophobic surface: 150.868 | Hydrophilic surface: 354.764 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 5 | 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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