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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCc3ccc(N)cc3)c2nc1 |
| InChI: | InChI=1/C18H21N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-26H,5-7,19H2,(H,20,21,22)/q-1/t12-,14+,15+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.2983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.404 g/mol | logS: -2.66003 | SlogP: 0.20827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0346127 | Sterimol/B1: 2.71146 | Sterimol/B2: 4.35152 | Sterimol/B3: 4.71666 | |||
| Sterimol/B4: 4.80538 | Sterimol/L: 20.9402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.726 | Positive charged surface: 461.961 | Negative charged surface: 189.765 | Volume: 346.375 | |||
| Hydrophobic surface: 374.993 | Hydrophilic surface: 276.733 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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