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| SMILES: | O1C(CO)C(OC(=O)c2ccccc2)CC1n1c2N=C(NC(=O)c2nc1)NC(=O)C(C)C |
| InChI: | InChI=1/C21H23N5O6/c1-11(2)18(28)24-21-23-17-16(19(29)25-21)22-10-26(17)15-8-13(14(9-27)31-15)32-20(30)12-6-4-3-5-7-12/h3-7,10-11,13-15,27H,8-9H2,1-2H3,(H2,23,24,25,28,29)/t13-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.444 g/mol | logS: -4.1408 | SlogP: 0.9871 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153093 | Sterimol/B1: 3.03037 | Sterimol/B2: 3.5283 | Sterimol/B3: 7.07371 | |||
| Sterimol/B4: 7.56034 | Sterimol/L: 18.1768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.14 | Positive charged surface: 466.125 | Negative charged surface: 256.014 | Volume: 393 | |||
| Hydrophobic surface: 451.85 | Hydrophilic surface: 270.29 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.