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| SMILES: | O=C(NC(C(=O)[O-])C(=O)[O-])c1ccc(N2CCN(CC2)c2c(nc(nc2N)N)C)c c1 |
| InChI: | InChI=1/C19H23N7O5/c1-10-14(15(20)24-19(21)22-10)26-8-6-25(7-9-26)12-4-2-11(3-5-12)16(27)23-13(17(28)29)18(30)31/h2-5,13H,6-9H2,1H3,(H,23,27)(H,28,29)(H,30,31)(H4,20,21,22,24)/p-2 |
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Potential Energy Epot(MMFF94)=124.294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.421 g/mol | logS: -3.4126 | SlogP: -3.12578 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0473989 | Sterimol/B1: 2.34963 | Sterimol/B2: 3.30361 | Sterimol/B3: 4.57305 | |||
| Sterimol/B4: 6.8576 | Sterimol/L: 21.5756 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.776 | Positive charged surface: 399.958 | Negative charged surface: 280.819 | Volume: 375.375 | |||
| Hydrophobic surface: 290.326 | Hydrophilic surface: 390.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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