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| SMILES: | O1C(CO)C([NH3+])CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/p+1/t6-,7+,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=3.57769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 242.255 g/mol | logS: -0.16242 | SlogP: -1.8402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15162 | Sterimol/B1: 2.81825 | Sterimol/B2: 3.39348 | Sterimol/B3: 4.34228 | |||
| Sterimol/B4: 4.60938 | Sterimol/L: 12.4681 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 439.258 | Positive charged surface: 313.098 | Negative charged surface: 126.16 | Volume: 218 | |||
| Hydrophobic surface: 221.921 | Hydrophilic surface: 217.337 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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