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| SMILES: | O=C([O-])c1cc2ncnc(NC(C(CC)C)C(=O)[O-])c2cc1 |
| InChI: | InChI=1/C15H17N3O4/c1-3-8(2)12(15(21)22)18-13-10-5-4-9(14(19)20)6-11(10)16-7-17-13/h4-8,12H,3H2,1-2H3,(H,19,20)(H,21,22)(H,16,17,18)/p-2/t8-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.3064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.302 g/mol | logS: -3.97425 | SlogP: -0.4302 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.188288 | Sterimol/B1: 2.40757 | Sterimol/B2: 3.06197 | Sterimol/B3: 5.66931 | |||
| Sterimol/B4: 6.43842 | Sterimol/L: 13.9845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.665 | Positive charged surface: 270.208 | Negative charged surface: 236.651 | Volume: 274.75 | |||
| Hydrophobic surface: 240.229 | Hydrophilic surface: 270.436 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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