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| SMILES: | O=C(NC(C(C)C)C(=O)[O-])C([NH3+])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C11H23N5O3/c1-6(2)8(10(18)19)16-9(17)7(12)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)/p+1/t7-,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=-32.3164 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.345 g/mol | logS: -1.11681 | SlogP: -5.0688 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105523 | Sterimol/B1: 2.16219 | Sterimol/B2: 3.97494 | Sterimol/B3: 5.71491 | |||
| Sterimol/B4: 6.3489 | Sterimol/L: 15.6522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.006 | Positive charged surface: 400.465 | Negative charged surface: 141.541 | Volume: 271.125 | |||
| Hydrophobic surface: 192.997 | Hydrophilic surface: 349.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 4 | |||
| 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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