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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1n1c2c(nc1)ncnc2NCC=C(C)C |
| InChI: | InChI=1/C16H22N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-24H,4-5H2,1-2H3,(H,17,18,19)/q-1/t9-,11+,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=27.6591 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.382 g/mol | logS: -2.06427 | SlogP: -0.2895 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177425 | Sterimol/B1: 3.15737 | Sterimol/B2: 4.64055 | Sterimol/B3: 5.11435 | |||
| Sterimol/B4: 7.47845 | Sterimol/L: 12.902 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.87 | Positive charged surface: 360.259 | Negative charged surface: 185.611 | Volume: 325.875 | |||
| Hydrophobic surface: 321.644 | Hydrophilic surface: 224.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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