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| SMILES: | O=C1N=C(NC)N(c2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O )[O-])C |
| InChI: | InChI=1/C21H23N7O6/c1-22-21-27-19(32)16-17(28(21)2)24-10-13(25-16)9-23-12-5-3-11(4-6-12)18(31)26-14(20(33)34)7-8-15(29)30/h3-6,10,14,23H,7-9H2,1-2H3,(H,26,31)(H,29,30)(H,33,34)(H,22,27,32)/p-2/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.442 g/mol | logS: -2.33426 | SlogP: -2.1011 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0336638 | Sterimol/B1: 3.99624 | Sterimol/B2: 4.2096 | Sterimol/B3: 5.17574 | |||
| Sterimol/B4: 6.20128 | Sterimol/L: 23.3334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.964 | Positive charged surface: 480.227 | Negative charged surface: 284.737 | Volume: 410 | |||
| Hydrophobic surface: 411.037 | Hydrophilic surface: 353.927 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | ||||
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