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| SMILES: | O=C\1N(CCCCCC)C(=O)NC(=O)/C/1=C/NC(Cc1nc[nH]c1)C(O)=O |
| InChI: | InChI=1/C17H23N5O5/c1-2-3-4-5-6-22-15(24)12(14(23)21-17(22)27)9-19-13(16(25)26)7-11-8-18-10-20-11/h8-10,13,19H,2-7H2,1H3,(H,18,20)(H,25,26)(H,21,23,27)/b12-9+/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=19.2474 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.401 g/mol | logS: -3.12789 | SlogP: 0.53757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0854922 | Sterimol/B1: 2.82311 | Sterimol/B2: 4.19224 | Sterimol/B3: 6.28046 | |||
| Sterimol/B4: 6.48666 | Sterimol/L: 18.4791 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.007 | Positive charged surface: 470.389 | Negative charged surface: 181.618 | Volume: 344.125 | |||
| Hydrophobic surface: 360.204 | Hydrophilic surface: 291.803 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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