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| SMILES: | ClCCC(=O)N(Cc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(=O)NC(CCC(=O) [O-])C(=O)[O-] |
| InChI: | InChI=1/C22H22ClN7O7/c23-8-7-15(31)30(10-12-9-25-18-17(26-12)20(35)29-22(24)28-18)13-3-1-11(2-4-13)19(34)27-14(21(36)37)5-6-16(32)33/h1-4,9,14H,5-8,10H2,(H,27,34)(H,32,33)(H,36,37)(H3,24,25,28,29,35)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.8233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 529.897 g/mol | logS: -3.49308 | SlogP: -2.0269 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0924739 | Sterimol/B1: 2.46771 | Sterimol/B2: 5.73334 | Sterimol/B3: 6.6733 | |||
| Sterimol/B4: 8.31289 | Sterimol/L: 18.5808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.861 | Positive charged surface: 417.959 | Negative charged surface: 372.902 | Volume: 443.25 | |||
| Hydrophobic surface: 267.747 | Hydrophilic surface: 523.114 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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