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| SMILES: | O1C(C[NH3+])C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C10H13N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17H,1,11H2,(H2,12,13,14)/q-1/p+1/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.541 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.261 g/mol | logS: -0.90371 | SlogP: -2.1967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121593 | Sterimol/B1: 2.14353 | Sterimol/B2: 3.65235 | Sterimol/B3: 5.18111 | |||
| Sterimol/B4: 5.21307 | Sterimol/L: 13.3131 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 455.348 | Positive charged surface: 349.572 | Negative charged surface: 105.776 | Volume: 227.875 | |||
| Hydrophobic surface: 148.265 | Hydrophilic surface: 307.083 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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