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| SMILES: | O=C(NC(C(CC)C)C(=O)[O-])C([NH3+])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C12H25N5O3/c1-3-7(2)9(11(19)20)17-10(18)8(13)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/p+1/t7-,8-,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=-55.2722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.372 g/mol | logS: -1.63203 | SlogP: -4.6787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0446261 | Sterimol/B1: 2.56066 | Sterimol/B2: 2.95406 | Sterimol/B3: 4.16257 | |||
| Sterimol/B4: 5.82386 | Sterimol/L: 18.3925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.934 | Positive charged surface: 427.311 | Negative charged surface: 138.623 | Volume: 287.75 | |||
| Hydrophobic surface: 241.225 | Hydrophilic surface: 324.709 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 4 | |||
| 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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