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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1cc(C)c(N(Cc2nc3c(nc(nc3N)N)nc 2)C)c(c1)C |
| InChI: | InChI=1/C22H26N8O5/c1-10-6-12(20(33)27-14(21(34)35)4-5-15(31)32)7-11(2)17(10)30(3)9-13-8-25-19-16(26-13)18(23)28-22(24)29-19/h6-8,14H,4-5,9H2,1-3H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.485 g/mol | logS: -4.09033 | SlogP: -1.51776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0610335 | Sterimol/B1: 2.3942 | Sterimol/B2: 3.52732 | Sterimol/B3: 5.73961 | |||
| Sterimol/B4: 6.7998 | Sterimol/L: 21.3804 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.751 | Positive charged surface: 464.032 | Negative charged surface: 291.719 | Volume: 430.375 | |||
| Hydrophobic surface: 317.574 | Hydrophilic surface: 438.177 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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