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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=O)N=C(NCCc3ccccc3)c2nc1 |
| InChI: | InChI=1/C18H20N5O5/c24-8-11-13(25)14(26)17(28-11)23-9-20-12-15(21-18(27)22-16(12)23)19-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,24-25H,6-8H2,(H2,19,21,22,27)/q-1/t11-,13+,14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.3018 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.388 g/mol | logS: -2.46056 | SlogP: 0.15267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0454082 | Sterimol/B1: 3.56996 | Sterimol/B2: 4.18448 | Sterimol/B3: 4.50215 | |||
| Sterimol/B4: 5.3684 | Sterimol/L: 19.5573 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.417 | Positive charged surface: 404.239 | Negative charged surface: 229.179 | Volume: 341.25 | |||
| Hydrophobic surface: 409.512 | Hydrophilic surface: 223.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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