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| SMILES: | O(Cc1nc2c(nc(nc2N)N)cc1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |
| InChI: | InChI=1/C20H20N6O6/c21-17-16-13(25-20(22)26-17)6-3-11(23-16)9-32-12-4-1-10(2-5-12)18(29)24-14(19(30)31)7-8-15(27)28/h1-6,14H,7-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.1817 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.416 g/mol | logS: -3.39254 | SlogP: 1.0824 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0309009 | Sterimol/B1: 2.36956 | Sterimol/B2: 3.18156 | Sterimol/B3: 4.89418 | |||
| Sterimol/B4: 8.45514 | Sterimol/L: 21.478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.353 | Positive charged surface: 459.943 | Negative charged surface: 267.411 | Volume: 381.875 | |||
| Hydrophobic surface: 300.272 | Hydrophilic surface: 427.081 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 9 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules
