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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2[nH]c3nc(nc(N)c3n2)N )C)cc1 |
| InChI: | InChI=1/C19H22N8O5/c1-27(8-12-23-14-15(20)25-19(21)26-16(14)24-12)10-4-2-9(3-5-10)17(30)22-11(18(31)32)6-7-13(28)29/h2-5,11H,6-8H2,1H3,(H,22,30)(H,28,29)(H,31,32)(H5,20,21,23,24,25,26)/p-2/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.2541 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.42 g/mol | logS: -4.09623 | SlogP: -2.2015 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923076 | Sterimol/B1: 2.49967 | Sterimol/B2: 2.82736 | Sterimol/B3: 6.15588 | |||
| Sterimol/B4: 9.47467 | Sterimol/L: 18.3525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.702 | Positive charged surface: 441.202 | Negative charged surface: 270.5 | Volume: 384.25 | |||
| Hydrophobic surface: 272.749 | Hydrophilic surface: 438.953 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 1 | ||||
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