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| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)-c1nc-2c(nn1)C(=O)c1c-2cccc 1 |
| InChI: | InChI=1/C21H17N7O5/c22-18-12-10(19-25-13-8-3-1-2-4-9(8)15(30)14(13)26-27-19)5-28(20(12)24-7-23-18)21-17(32)16(31)11(6-29)33-21/h1-5,7,11,16-17,21,29,31-32H,6H2,(H2,22,23,24)/t11-,16+,17-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=181.251 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.411 g/mol | logS: -5.38963 | SlogP: -0.2161 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0723501 | Sterimol/B1: 2.25497 | Sterimol/B2: 4.3986 | Sterimol/B3: 5.54839 | |||
| Sterimol/B4: 8.59591 | Sterimol/L: 16.3058 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.989 | Positive charged surface: 422.371 | Negative charged surface: 239.21 | Volume: 374 | |||
| Hydrophobic surface: 298.258 | Hydrophilic surface: 373.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.