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| SMILES: | O=C([O-])C1N=C(C=C(C1)\C=C\[n+]1cc([nH]c1)CC(N)C(=O)[O-])C(= O)[O-] |
| InChI: | InChI=1/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/p-2/b2-1+/t10-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.299 g/mol | logS: -1.75176 | SlogP: -4.96793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0221548 | Sterimol/B1: 2.52675 | Sterimol/B2: 3.54939 | Sterimol/B3: 4.75768 | |||
| Sterimol/B4: 5.56211 | Sterimol/L: 18.4664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.034 | Positive charged surface: 324.24 | Negative charged surface: 253.794 | Volume: 296 | |||
| Hydrophobic surface: 175.911 | Hydrophilic surface: 402.123 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 2 | |||
| 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: 0 | ||||
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