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| SMILES: | O=C(NC(C(=O)[O-])C)C(NC(=O)C([NH3+])C)Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C12H19N5O4/c1-6(13)10(18)17-9(3-8-4-14-5-15-8)11(19)16-7(2)12(20)21/h4-7,9H,3,13H2,1-2H3,(H,14,15)(H,16,19)(H,17,18)(H,20,21)/p+1/t6-,7-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=20.6125 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.323 g/mol | logS: -1.07548 | SlogP: -4.25893 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0680198 | Sterimol/B1: 3.02143 | Sterimol/B2: 3.14914 | Sterimol/B3: 3.64871 | |||
| Sterimol/B4: 7.65145 | Sterimol/L: 14.3304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.002 | Positive charged surface: 400.086 | Negative charged surface: 123.916 | Volume: 274.25 | |||
| Hydrophobic surface: 216.151 | Hydrophilic surface: 307.851 | |||||
| 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: 0 | ||||
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