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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ncc(NCc2nc3c(nc(nc3N)N)nc2)cc 1 |
| InChI: | InChI=1/C18H19N9O5/c19-14-13-15(27-18(20)26-14)23-7-9(24-13)6-21-8-1-2-10(22-5-8)16(30)25-11(17(31)32)3-4-12(28)29/h1-2,5,7,11,21H,3-4,6H2,(H,25,30)(H,28,29)(H,31,32)(H4,19,20,23,26,27)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.1404 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.392 g/mol | logS: -2.53322 | SlogP: -2.7639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0405072 | Sterimol/B1: 2.66367 | Sterimol/B2: 4.51571 | Sterimol/B3: 5.35238 | |||
| Sterimol/B4: 5.79905 | Sterimol/L: 21.4197 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.491 | Positive charged surface: 439.597 | Negative charged surface: 275.894 | Volume: 372.125 | |||
| Hydrophobic surface: 237.293 | Hydrophilic surface: 478.198 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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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