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| SMILES: | O=C(Nc1cccnc1)CC([NH2+]CCC[NH3+])C(=O)[O-] |
| 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)/p+1/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.2668 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 267.309 g/mol | logS: -0.07833 | SlogP: -3.2759 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0316825 | Sterimol/B1: 2.55217 | Sterimol/B2: 2.86872 | Sterimol/B3: 2.95596 | |||
| Sterimol/B4: 8.44458 | Sterimol/L: 15.9832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.607 | Positive charged surface: 388.215 | Negative charged surface: 129.392 | Volume: 257.875 | |||
| Hydrophobic surface: 298.788 | Hydrophilic surface: 218.819 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| 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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