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| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C(=[NH2+])N |
| InChI: | InChI=1/C12H15N5O5/c13-9(14)4-1-17(10-6(4)11(21)16-3-15-10)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H3,13,14)(H,15,16,21)/p+1/t5-,7+,8-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.2565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.29 g/mol | logS: -0.7293 | SlogP: -3.9373 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543772 | Sterimol/B1: 2.84275 | Sterimol/B2: 3.32481 | Sterimol/B3: 3.36382 | |||
| Sterimol/B4: 7.71629 | Sterimol/L: 12.3333 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.456 | Positive charged surface: 342.246 | Negative charged surface: 142.21 | Volume: 257.5 | |||
| Hydrophobic surface: 146.301 | Hydrophilic surface: 338.155 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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