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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(N)N(C)C(=O)c2nc1OCc1ccccc1 |
| InChI: | InChI=1/C18H20N5O6/c1-22-15(27)11-14(21-17(22)19)23(16-13(26)12(25)10(7-24)29-16)18(20-11)28-8-9-5-3-2-4-6-9/h2-6,10,12-13,16,24-25H,7-8H2,1H3,(H2,19,21)/q-1/t10-,12+,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.2272 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.387 g/mol | logS: -3.05121 | SlogP: -0.0945 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0862732 | Sterimol/B1: 3.2629 | Sterimol/B2: 3.9359 | Sterimol/B3: 4.43577 | |||
| Sterimol/B4: 7.41434 | Sterimol/L: 16.5115 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.269 | Positive charged surface: 401.898 | Negative charged surface: 211.371 | Volume: 351.75 | |||
| Hydrophobic surface: 360.128 | Hydrophilic surface: 253.141 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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