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| SMILES: | OC(=O)C(NCCCN)CC(=O)Nc1cccnc1 |
| InChI: | InChI=1/C12H18N4O3/c13-4-2-6-15-10(12(18)19)7-11(17)16-9-3-1-5-14-8-9/h1,3,5,8,10,15H,2,4,6-7,13H2,(H,16,17)(H,18,19)/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.301 g/mol | logS: 0.13334 | SlogP: -0.1982 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0751186 | Sterimol/B1: 2.37454 | Sterimol/B2: 3.14752 | Sterimol/B3: 4.66636 | |||
| Sterimol/B4: 8.04307 | Sterimol/L: 14.2101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.886 | Positive charged surface: 394.779 | Negative charged surface: 125.107 | Volume: 253.625 | |||
| Hydrophobic surface: 311.142 | Hydrophilic surface: 208.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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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Ions/Tautomers related molecules
