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| SMILES: | O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC( CCC(=O)[O-])C(=O)[O-])N |
| InChI: | InChI=1/C24H26N8O9/c25-24-31-19-18(22(39)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(37)29-14(5-7-16(33)34)21(38)30-15(23(40)41)6-8-17(35)36/h1-4,10,14-15,26H,5-9H2,(H,29,37)(H,30,38)(H,33,34)(H,35,36)(H,40,41)(H3,25,27,31,32,39)/p-3/t14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=99.6655 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 567.495 g/mol | logS: -3.05879 | SlogP: -4.562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.067341 | Sterimol/B1: 2.91789 | Sterimol/B2: 3.92224 | Sterimol/B3: 6.96281 | |||
| Sterimol/B4: 8.98564 | Sterimol/L: 23.8723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 873.398 | Positive charged surface: 473.737 | Negative charged surface: 399.661 | Volume: 480.125 | |||
| Hydrophobic surface: 296.496 | Hydrophilic surface: 576.902 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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