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| SMILES: | O=C1NC(=O)Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[ O-] |
| InChI: | InChI=1/C19H18N6O7/c26-13(27)6-5-12(18(30)31)23-16(28)9-1-3-10(4-2-9)20-7-11-8-21-15-14(22-11)17(29)25-19(32)24-15/h1-4,8,12,20H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H2,21,24,25,29,32)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.6784 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.372 g/mol | logS: -2.34548 | SlogP: -1.9912 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.043707 | Sterimol/B1: 2.45901 | Sterimol/B2: 4.89769 | Sterimol/B3: 5.22575 | |||
| Sterimol/B4: 6.11651 | Sterimol/L: 20.8353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.78 | Positive charged surface: 369.15 | Negative charged surface: 320.63 | Volume: 368.625 | |||
| Hydrophobic surface: 249.384 | Hydrophilic surface: 440.396 | |||||
| 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: 1 | ||||
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