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| SMILES: | O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O- ])NN |
| InChI: | InChI=1/C19H20N8O6/c20-27-19-25-15-14(17(31)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(30)24-12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7,20H2,(H,24,30)(H,28,29)(H,32,33)(H2,22,25,26,27,31)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.403 g/mol | logS: -2.52617 | SlogP: -3.0723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0363721 | Sterimol/B1: 2.46182 | Sterimol/B2: 4.61352 | Sterimol/B3: 5.49151 | |||
| Sterimol/B4: 6.25969 | Sterimol/L: 21.563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.495 | Positive charged surface: 408.879 | Negative charged surface: 322.616 | Volume: 385.75 | |||
| Hydrophobic surface: 249.904 | Hydrophilic surface: 481.591 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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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