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| SMILES: | O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C([NH3+])C)C)Cc1 ccccc1 |
| InChI: | InChI=1/C21H25N5O5/c1-13(22)19(27)23-14(2)20(28)25-18(12-15-6-4-3-5-7-15)21(29)24-16-8-10-17(11-9-16)26(30)31/h3-11,13-14,18H,12,22H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)/p+1/t13-,14-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=97.5859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.469 g/mol | logS: -4.8731 | SlogP: 0.39587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0912703 | Sterimol/B1: 2.41691 | Sterimol/B2: 2.66971 | Sterimol/B3: 5.7014 | |||
| Sterimol/B4: 9.75628 | Sterimol/L: 19.9071 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.081 | Positive charged surface: 425.267 | Negative charged surface: 298.814 | Volume: 405.875 | |||
| Hydrophobic surface: 448.162 | Hydrophilic surface: 275.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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