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| SMILES: | O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(=O)N(CCO)CCO |
| InChI: | InChI=1/C17H24N6O6/c1-17(2)28-10-11(15(26)22(3-5-24)4-6-25)27-16(12(10)29-17)23-8-21-9-13(18)19-7-20-14(9)23/h7-8,10-12,16,24-25H,3-6H2,1-2H3,(H2,18,19,20)/t10-,11-,12-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=151.76 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.415 g/mol | logS: -2.3763 | SlogP: -1.2653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140703 | Sterimol/B1: 2.12924 | Sterimol/B2: 2.61634 | Sterimol/B3: 5.67075 | |||
| Sterimol/B4: 7.67225 | Sterimol/L: 15.8849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.254 | Positive charged surface: 491.622 | Negative charged surface: 111.632 | Volume: 355.625 | |||
| Hydrophobic surface: 310.002 | Hydrophilic surface: 293.252 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.