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| SMILES: | O=C(N)C(NC(Cc1[nH+]c[nH]c1)C(=O)[O-])C([NH3+])C(C)C |
| InChI: | InChI=1/C12H21N5O3/c1-6(2)9(13)10(11(14)18)17-8(12(19)20)3-7-4-15-5-16-7/h4-6,8-10,17H,3,13H2,1-2H3,(H2,14,18)(H,15,16)(H,19,20)/p+1/t8-,9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.5736 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 284.34 g/mol | logS: -0.85217 | SlogP: -3.80023 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148994 | Sterimol/B1: 2.29186 | Sterimol/B2: 4.48927 | Sterimol/B3: 4.60969 | |||
| Sterimol/B4: 5.66117 | Sterimol/L: 13.8861 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.216 | Positive charged surface: 381.402 | Negative charged surface: 118.814 | Volume: 273 | |||
| Hydrophobic surface: 194.247 | Hydrophilic surface: 305.969 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 3 | |||
| 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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