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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2-c3n(ncn3)C=Nc12)C(=O)N |
| InChI: | InChI=1/C13H13N6O5/c14-10(23)5-1-18(13-9(22)8(21)6(2-20)24-13)11-7(5)12-15-3-17-19(12)4-16-11/h1,3-4,6,8-9,13,20-21H,2H2,(H2,14,23)/q-1/t6-,8+,9+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.3662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.284 g/mol | logS: -1.65649 | SlogP: -1.4878 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106829 | Sterimol/B1: 4.43067 | Sterimol/B2: 4.59711 | Sterimol/B3: 4.74217 | |||
| Sterimol/B4: 6.54763 | Sterimol/L: 14.9672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.901 | Positive charged surface: 329.027 | Negative charged surface: 188.875 | Volume: 272.25 | |||
| Hydrophobic surface: 189.005 | Hydrophilic surface: 328.896 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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