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| SMILES: | O=C1N(N=Nc2c1cccc2)C(CC(C)C)C(=O)NC(CCC(O)=O)C(O)=O |
| InChI: | InChI=1/C18H22N4O6/c1-10(2)9-14(16(25)19-13(18(27)28)7-8-15(23)24)22-17(26)11-5-3-4-6-12(11)20-21-22/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,25)(H,23,24)(H,27,28)/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.51 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.396 g/mol | logS: -3.56208 | SlogP: 1.99 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196505 | Sterimol/B1: 2.12433 | Sterimol/B2: 5.033 | Sterimol/B3: 5.3694 | |||
| Sterimol/B4: 8.42752 | Sterimol/L: 16.8813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.882 | Positive charged surface: 372.235 | Negative charged surface: 272.647 | Volume: 354 | |||
| Hydrophobic surface: 373.867 | Hydrophilic surface: 271.015 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
