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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1-c1ccccc1 |
| InChI: | InChI=1/C16H16N5O4/c17-13-10-15(19-7-18-13)21(14(20-10)8-4-2-1-3-5-8)16-12(24)11(23)9(6-22)25-16/h1-5,7,9,11-12,16,22-23H,6H2,(H2,17,18,19)/q-1/t9-,11+,12-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.6454 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.335 g/mol | logS: -3.71986 | SlogP: 0.2207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14144 | Sterimol/B1: 3.4844 | Sterimol/B2: 3.65022 | Sterimol/B3: 4.27598 | |||
| Sterimol/B4: 8.59743 | Sterimol/L: 13.3227 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.818 | Positive charged surface: 347.825 | Negative charged surface: 187.993 | Volume: 299.5 | |||
| Hydrophobic surface: 292.182 | Hydrophilic surface: 243.636 | |||||
| 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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