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| SMILES: | O1C(CO)C(O)C(O)C([NH3+])C1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C11H17N3O6/c1-4-2-14(11(19)13-9(4)18)10-6(12)8(17)7(16)5(3-15)20-10/h2,5-8,10,15-17H,3,12H2,1H3,(H,13,18,19)/p+1/t5-,6+,7+,8-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=31.3706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.28 g/mol | logS: 0.44443 | SlogP: -3.5085 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.236075 | Sterimol/B1: 2.6852 | Sterimol/B2: 2.97281 | Sterimol/B3: 5.12734 | |||
| Sterimol/B4: 6.63407 | Sterimol/L: 12.1092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 464.823 | Positive charged surface: 323.68 | Negative charged surface: 141.143 | Volume: 246.375 | |||
| Hydrophobic surface: 192.624 | Hydrophilic surface: 272.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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