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| SMILES: | O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1C(C)C)C(=O)NC(CCC(=O)[O-])C(= O)[O-])N |
| InChI: | InChI=1/C22H25N7O6/c1-10(2)13-7-11(19(32)27-15(21(34)35)5-6-16(30)31)3-4-14(13)24-8-12-9-25-18-17(26-12)20(33)29-22(23)28-18/h3-4,7,9-10,15,24H,5-6,8H2,1-2H3,(H,27,32)(H,30,31)(H,34,35)(H3,23,25,28,29,33)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.0282 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.469 g/mol | logS: -3.73715 | SlogP: -1.4535 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0738114 | Sterimol/B1: 2.31732 | Sterimol/B2: 3.49258 | Sterimol/B3: 6.58367 | |||
| Sterimol/B4: 7.86652 | Sterimol/L: 21.4016 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.643 | Positive charged surface: 449.712 | Negative charged surface: 321.931 | Volume: 424.5 | |||
| Hydrophobic surface: 292.094 | Hydrophilic surface: 479.549 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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