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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1NN=C(C)C |
| InChI: | InChI=1/C13H18N7O4/c1-5(2)18-19-13-17-7-10(14)15-4-16-11(7)20(13)12-9(23)8(22)6(3-21)24-12/h4,6,8-9,12,21-22H,3H2,1-2H3,(H,17,19)(H2,14,15,16)/q-1/t6-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.0342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.332 g/mol | logS: -1.80359 | SlogP: -0.6386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133762 | Sterimol/B1: 3.51082 | Sterimol/B2: 4.35032 | Sterimol/B3: 4.86898 | |||
| Sterimol/B4: 7.22291 | Sterimol/L: 12.4765 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.949 | Positive charged surface: 378.954 | Negative charged surface: 165.995 | Volume: 290.875 | |||
| Hydrophobic surface: 255.152 | Hydrophilic surface: 289.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| 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: 1 | ||||
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