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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)-c1nc(C)c(nn1)C |
| InChI: | InChI=1/C16H18N7O4/c1-6-7(2)21-22-14(20-6)8-3-23(15-10(8)13(17)18-5-19-15)16-12(26)11(25)9(4-24)27-16/h3,5,9,11-12,16,24-25H,4H2,1-2H3,(H2,17,18,19)/q-1/t9-,11+,12+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.992 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.365 g/mol | logS: -3.11252 | SlogP: -0.37246 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0680431 | Sterimol/B1: 1.969 | Sterimol/B2: 4.10142 | Sterimol/B3: 4.49242 | |||
| Sterimol/B4: 9.91053 | Sterimol/L: 15.5103 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.525 | Positive charged surface: 389.334 | Negative charged surface: 203.824 | Volume: 322.375 | |||
| Hydrophobic surface: 320.188 | Hydrophilic surface: 278.337 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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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