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| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(=O)N |
| InChI: | InChI=1/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7+,8+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.3574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.282 g/mol | logS: -1.55756 | SlogP: -2.1806 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100501 | Sterimol/B1: 3.46599 | Sterimol/B2: 4.38924 | Sterimol/B3: 4.59907 | |||
| Sterimol/B4: 6.38801 | Sterimol/L: 13.8071 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 502.96 | Positive charged surface: 375.554 | Negative charged surface: 122.195 | Volume: 259.25 | |||
| Hydrophobic surface: 149.434 | Hydrophilic surface: 353.526 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.