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| SMILES: | O=C1NC(=Nc2c1nc(cc2)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(= O)[O-])N |
| InChI: | InChI=1/C21H20N6O7/c22-21-25-14-6-3-12(23-17(14)19(32)26-21)9-27(10-28)13-4-1-11(2-5-13)18(31)24-15(20(33)34)7-8-16(29)30/h1-6,10,15H,7-9H2,(H,24,31)(H,29,30)(H,33,34)(H3,22,25,26,32)/p-2/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.5509 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.41 g/mol | logS: -3.68904 | SlogP: -2.421 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0873227 | Sterimol/B1: 3.55926 | Sterimol/B2: 3.76138 | Sterimol/B3: 6.03469 | |||
| Sterimol/B4: 9.31465 | Sterimol/L: 16.6335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.339 | Positive charged surface: 390.4 | Negative charged surface: 324.939 | Volume: 399.25 | |||
| Hydrophobic surface: 268.765 | Hydrophilic surface: 446.574 | |||||
| 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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