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| SMILES: | OC=1N=C(NC(=O)C=1C(C=1C(=O)NC(=[NH+]C=1[O-])C)c1ccc(cc1)C(=O )[O-])C |
| InChI: | InChI=1/C18H16N4O6/c1-7-19-14(23)12(15(24)20-7)11(9-3-5-10(6-4-9)18(27)28)13-16(25)21-8(2)22-17(13)26/h3-6,11H,1-2H3,(H,27,28)(H2,19,20,23,24)(H2,21,22,25,26)/p-1 |
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Potential Energy Epot(MMFF94)=-49.728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.34 g/mol | logS: -3.87298 | SlogP: -2.2776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176532 | Sterimol/B1: 2.57097 | Sterimol/B2: 3.06887 | Sterimol/B3: 4.88365 | |||
| Sterimol/B4: 10.8881 | Sterimol/L: 14.589 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.135 | Positive charged surface: 334.308 | Negative charged surface: 258.827 | Volume: 326.125 | |||
| Hydrophobic surface: 282.503 | Hydrophilic surface: 310.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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