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| SMILES: | O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2Nc1ccccc1 |
| InChI: | InChI=1/C16H16N5O4/c22-7-11-12(23)13(24)16(25-11)21-15-10(6-19-21)14(17-8-18-15)20-9-4-2-1-3-5-9/h1-6,8,11-13,16,22-23H,7H2,(H,17,18,20)/q-1/t11-,12+,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.7222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.335 g/mol | logS: -2.79666 | SlogP: 0.7151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0445178 | Sterimol/B1: 3.79611 | Sterimol/B2: 4.06975 | Sterimol/B3: 4.53499 | |||
| Sterimol/B4: 5.28633 | Sterimol/L: 18.0901 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.811 | Positive charged surface: 370.132 | Negative charged surface: 197.121 | Volume: 305.125 | |||
| Hydrophobic surface: 371.899 | Hydrophilic surface: 199.912 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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