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| SMILES: | O=C1NC(=NC(C(=O)[O-])=C1CCCCc1ccccc1)NC(=O)C |
| InChI: | InChI=1/C17H19N3O4/c1-11(21)18-17-19-14(16(23)24)13(15(22)20-17)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,24)(H2,18,19,20,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=27.5747 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.348 g/mol | logS: -4.52235 | SlogP: 0.02527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0287452 | Sterimol/B1: 2.5637 | Sterimol/B2: 3.75699 | Sterimol/B3: 4.21326 | |||
| Sterimol/B4: 5.18521 | Sterimol/L: 20.0457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.691 | Positive charged surface: 333.237 | Negative charged surface: 269.454 | Volume: 309.375 | |||
| Hydrophobic surface: 384.799 | Hydrophilic surface: 217.892 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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