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| SMILES: | O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2NCc1ccccc1 |
| InChI: | InChI=1/C17H19N5O4/c23-8-12-13(24)14(25)17(26-12)22-16-11(7-21-22)15(19-9-20-16)18-6-10-4-2-1-3-5-10/h1-5,7,9,12-14,17,23-25H,6,8H2,(H,18,19,20)/t12-,13+,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.697 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.37 g/mol | logS: -2.66918 | SlogP: 0.4118 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0651796 | Sterimol/B1: 2.18666 | Sterimol/B2: 3.98885 | Sterimol/B3: 4.26811 | |||
| Sterimol/B4: 7.2707 | Sterimol/L: 18.2116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.806 | Positive charged surface: 445.118 | Negative charged surface: 167.28 | Volume: 322.625 | |||
| Hydrophobic surface: 398.453 | Hydrophilic surface: 219.353 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.