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| SMILES: | O=C([O-])C([NH2+]C(C(=O)[O-])C)Cc1nc[nH]c1 |
| InChI: | InChI=1/C9H13N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-1/t5-,7+/m1/s1 |
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Potential Energy Epot(MMFF94)=27.7769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 226.212 g/mol | logS: -0.75939 | SlogP: -4.22753 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.179829 | Sterimol/B1: 2.20605 | Sterimol/B2: 2.75765 | Sterimol/B3: 4.99194 | |||
| Sterimol/B4: 6.94114 | Sterimol/L: 11.2779 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 412.996 | Positive charged surface: 242.119 | Negative charged surface: 170.877 | Volume: 198.25 | |||
| Hydrophobic surface: 170.385 | Hydrophilic surface: 242.611 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| 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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