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| SMILES: | O=C1NC(=Nc2ncc(cc12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N |
| InChI: | InChI=1/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-10(9-23-16)8-22-12-3-1-11(2-4-12)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.5813 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.416 g/mol | logS: -2.97764 | SlogP: 0.6975 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.032502 | Sterimol/B1: 2.2259 | Sterimol/B2: 3.10952 | Sterimol/B3: 5.48038 | |||
| Sterimol/B4: 7.51809 | Sterimol/L: 21.6647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.233 | Positive charged surface: 448.311 | Negative charged surface: 273.922 | Volume: 385 | |||
| Hydrophobic surface: 290 | Hydrophilic surface: 432.233 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
