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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccccc1N(Cc1nc2c(nc(nc2N)N)nc1 )C |
| InChI: | InChI=1/C20H22N8O5/c1-28(9-10-8-23-17-15(24-10)16(21)26-20(22)27-17)13-5-3-2-4-11(13)18(31)25-12(19(32)33)6-7-14(29)30/h2-5,8,12H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=110.162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.431 g/mol | logS: -3.76939 | SlogP: -2.1346 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0882166 | Sterimol/B1: 2.15506 | Sterimol/B2: 5.22881 | Sterimol/B3: 6.45522 | |||
| Sterimol/B4: 7.34203 | Sterimol/L: 17.7155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.258 | Positive charged surface: 399.886 | Negative charged surface: 276.372 | Volume: 395.125 | |||
| Hydrophobic surface: 295.422 | Hydrophilic surface: 380.836 | |||||
| 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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