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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2c2c1ncnc2N)N |
| InChI: | InChI=1/C13H15N7O5/c14-8-4-5-10(18-13(15)19-11(5)24)20(9(4)17-2-16-8)12-7(23)6(22)3(1-21)25-12/h2-3,6-7,12,21-23H,1H2,(H2,14,16,17)(H3,15,18,19,24)/t3-,6+,7-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=67.7502 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.307 g/mol | logS: -2.37048 | SlogP: -2.5899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0669417 | Sterimol/B1: 2.83016 | Sterimol/B2: 3.14128 | Sterimol/B3: 3.59289 | |||
| Sterimol/B4: 8.17697 | Sterimol/L: 13.1031 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 513.446 | Positive charged surface: 391.442 | Negative charged surface: 115.711 | Volume: 277.625 | |||
| Hydrophobic surface: 132.814 | Hydrophilic surface: 380.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.