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| SMILES: | o1cc(c2c1nc(nc2N)N)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[ O-] |
| InChI: | InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/p-2/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.7112 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.416 g/mol | logS: -5.29004 | SlogP: -1.3316 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0960596 | Sterimol/B1: 2.31637 | Sterimol/B2: 4.50844 | Sterimol/B3: 5.57407 | |||
| Sterimol/B4: 9.22693 | Sterimol/L: 18.3344 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.189 | Positive charged surface: 398.984 | Negative charged surface: 294.091 | Volume: 387.625 | |||
| Hydrophobic surface: 278.756 | Hydrophilic surface: 419.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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