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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=NNC(=O)c2c2c1ncnc2N |
| InChI: | InChI=1/C12H13N7O5/c13-8-4-5-10(16-18-17-11(5)23)19(9(4)15-2-14-8)12-7(22)6(21)3(1-20)24-12/h2-3,6-7,12,20-22H,1H2,(H2,13,14,15)(H,16,17,23)/t3-,6-,7-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=112.06 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.28 g/mol | logS: -2.09253 | SlogP: -1.5374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0983339 | Sterimol/B1: 2.50267 | Sterimol/B2: 3.06521 | Sterimol/B3: 4.34817 | |||
| Sterimol/B4: 8.23429 | Sterimol/L: 13.0211 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.614 | Positive charged surface: 344.814 | Negative charged surface: 136.062 | Volume: 261.375 | |||
| Hydrophobic surface: 166.681 | Hydrophilic surface: 319.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.