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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(=O)N1CCCC1C(O)=O |
| InChI: | InChI=1/C16H21N5O5/c22-13-4-3-10(19-13)14(23)20-11(6-9-7-17-8-18-9)15(24)21-5-1-2-12(21)16(25)26/h7-8,10-12H,1-6H2,(H,17,18)(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.0161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.374 g/mol | logS: -1.36952 | SlogP: -1.20883 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0868993 | Sterimol/B1: 2.555 | Sterimol/B2: 2.58714 | Sterimol/B3: 4.56303 | |||
| Sterimol/B4: 8.44246 | Sterimol/L: 15.5119 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.841 | Positive charged surface: 423.714 | Negative charged surface: 168.127 | Volume: 321 | |||
| Hydrophobic surface: 346.272 | Hydrophilic surface: 245.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.