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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc2N)nc(nc3N)N) C)cc1 |
| InChI: | InChI=1/C20H23N9O5/c1-29(8-12-15(21)26-17-14(24-12)16(22)27-20(23)28-17)10-4-2-9(3-5-10)18(32)25-11(19(33)34)6-7-13(30)31/h2-5,11H,6-8H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H6,21,22,23,26,27,28)/p-2/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.0116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.446 g/mol | logS: -3.80153 | SlogP: -2.5524 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0847935 | Sterimol/B1: 2.41154 | Sterimol/B2: 3.29092 | Sterimol/B3: 5.35129 | |||
| Sterimol/B4: 10.5867 | Sterimol/L: 16.6482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.314 | Positive charged surface: 441.63 | Negative charged surface: 267.683 | Volume: 404.75 | |||
| Hydrophobic surface: 234.417 | Hydrophilic surface: 474.897 | |||||
| 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: 0 | ||||
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