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| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)-c1nnn[n-]1 |
| InChI: | InChI=1/C12H13N8O4/c13-9-6-4(10-16-18-19-17-10)1-20(11(6)15-3-14-9)12-8(23)7(22)5(2-21)24-12/h1,3,5,7-8,12,21-23H,2H2,(H2-,13,14,15,16,17,18,19)/q-1/t5-,7+,8-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.2987 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.288 g/mol | logS: -1.96607 | SlogP: -2.4703 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0860192 | Sterimol/B1: 3.16005 | Sterimol/B2: 4.0199 | Sterimol/B3: 4.89736 | |||
| Sterimol/B4: 6.75917 | Sterimol/L: 13.492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.24 | Positive charged surface: 286.349 | Negative charged surface: 205.251 | Volume: 267.625 | |||
| Hydrophobic surface: 149.277 | Hydrophilic surface: 347.963 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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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