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| SMILES: | O=C1N(CC(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C21H18N4O5/c26-18(11-25-19(27)14-6-2-4-8-16(14)24-21(25)30)23-17(20(28)29)9-12-10-22-15-7-3-1-5-13(12)15/h1-8,10,17,22H,9,11H2,(H,23,26)(H,24,30)(H,28,29)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.3552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.39 g/mol | logS: -4.38004 | SlogP: 0.63297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139683 | Sterimol/B1: 2.54143 | Sterimol/B2: 3.45878 | Sterimol/B3: 6.22433 | |||
| Sterimol/B4: 8.86527 | Sterimol/L: 14.8479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.859 | Positive charged surface: 351.367 | Negative charged surface: 264.939 | Volume: 360.75 | |||
| Hydrophobic surface: 383.516 | Hydrophilic surface: 236.343 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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