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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)C[NH3+] |
| InChI: | InChI=1/C12H16N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-19H,1,3,13H2,(H2,14,15,16)/q-1/p+1/t6-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.2163 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.299 g/mol | logS: -1.01749 | SlogP: -1.833 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109823 | Sterimol/B1: 3.5754 | Sterimol/B2: 3.76368 | Sterimol/B3: 4.34783 | |||
| Sterimol/B4: 6.41523 | Sterimol/L: 13.5465 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 495.423 | Positive charged surface: 366.659 | Negative charged surface: 124.194 | Volume: 258 | |||
| Hydrophobic surface: 185.519 | Hydrophilic surface: 309.904 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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