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| SMILES: | O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C(NC(=O)CCC(=O)[ O-])C)C)C |
| InChI: | InChI=1/C19H25N5O8/c1-10(20-15(25)8-9-16(26)27)17(28)21-11(2)18(29)22-12(3)19(30)23-13-4-6-14(7-5-13)24(31)32/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)/p-1/t10-,11+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.5605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.428 g/mol | logS: -3.89667 | SlogP: -1.4225 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0327557 | Sterimol/B1: 2.05118 | Sterimol/B2: 3.90914 | Sterimol/B3: 4.58961 | |||
| Sterimol/B4: 6.32643 | Sterimol/L: 26.3969 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.49 | Positive charged surface: 406.322 | Negative charged surface: 359.168 | Volume: 400.75 | |||
| Hydrophobic surface: 383.492 | Hydrophilic surface: 381.998 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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