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| SMILES: | O1C(CO)C(OC(=O)c2ccccc2)CC1n1c2ncnc(NC(=O)c3ccccc3)c2nc1 |
| InChI: | InChI=1/C24H21N5O5/c30-12-18-17(34-24(32)16-9-5-2-6-10-16)11-19(33-18)29-14-27-20-21(25-13-26-22(20)29)28-23(31)15-7-3-1-4-8-15/h1-10,13-14,17-19,30H,11-12H2,(H,25,26,28,31)/t17-,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.081 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.462 g/mol | logS: -5.99471 | SlogP: 2.6795 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0706505 | Sterimol/B1: 3.24845 | Sterimol/B2: 4.27108 | Sterimol/B3: 6.77207 | |||
| Sterimol/B4: 7.98161 | Sterimol/L: 21.6737 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.671 | Positive charged surface: 489.009 | Negative charged surface: 278.662 | Volume: 414.625 | |||
| Hydrophobic surface: 557.26 | Hydrophilic surface: 210.411 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.