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| SMILES: | Clc1ccc(OCC(NNc2nc3c(ncnc3N)n2C2OC(CO)C(O)C2[O-])=C)cc1C |
| InChI: | InChI=1/C20H23ClN7O5/c1-9-5-11(3-4-12(9)21)32-7-10(2)26-27-20-25-14-17(22)23-8-24-18(14)28(20)19-16(31)15(30)13(6-29)33-19/h3-5,8,13,15-16,19,26,29-30H,2,6-7H2,1H3,(H,25,27)(H2,22,23,24)/q-1/t13-,15-,16-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.9712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.901 g/mol | logS: -4.24938 | SlogP: 1.02472 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0359489 | Sterimol/B1: 2.83928 | Sterimol/B2: 4.87706 | Sterimol/B3: 5.26117 | |||
| Sterimol/B4: 8.41142 | Sterimol/L: 19.9539 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.066 | Positive charged surface: 434.931 | Negative charged surface: 297.135 | Volume: 413.25 | |||
| Hydrophobic surface: 407.213 | Hydrophilic surface: 324.853 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: 0 | ||||
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