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| SMILES: | O=C(Nc1ccc([N+](=O)[O-])cc1)C1N(CCC1)C(=O)C(NC(=O)C([NH3+])C )C |
| InChI: | InChI=1/C17H23N5O5/c1-10(18)15(23)19-11(2)17(25)21-9-3-4-14(21)16(24)20-12-5-7-13(8-6-12)22(26)27/h5-8,10-11,14H,3-4,9,18H2,1-2H3,(H,19,23)(H,20,24)/p+1/t10-,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.409 g/mol | logS: -3.49012 | SlogP: -0.3406 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0911426 | Sterimol/B1: 2.18072 | Sterimol/B2: 2.94451 | Sterimol/B3: 5.90536 | |||
| Sterimol/B4: 8.30883 | Sterimol/L: 18.732 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.476 | Positive charged surface: 401.558 | Negative charged surface: 246.919 | Volume: 348 | |||
| Hydrophobic surface: 384.338 | Hydrophilic surface: 264.138 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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