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| SMILES: | Brc1c(N)c2nc(cnc2nc1N)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(= O)[O-] |
| InChI: | InChI=1/C21H22BrN7O5/c1-29(9-11-8-25-19-17(26-11)16(23)15(22)18(24)28-19)12-4-2-10(3-5-12)20(32)27-13(21(33)34)6-7-14(30)31/h2-5,8,13H,6-7,9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28)/p-2/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.261 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.339 g/mol | logS: -4.5696 | SlogP: -0.7671 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0533867 | Sterimol/B1: 2.52432 | Sterimol/B2: 2.60894 | Sterimol/B3: 6.14635 | |||
| Sterimol/B4: 8.71046 | Sterimol/L: 21.4527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.087 | Positive charged surface: 410.77 | Negative charged surface: 342.317 | Volume: 427.75 | |||
| Hydrophobic surface: 367.777 | Hydrophilic surface: 385.31 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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