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| SMILES: | O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2c2c1ncnc2N |
| InChI: | InChI=1/C13H14N6O6/c14-8-4-5-10(17-13(24)18-11(5)23)19(9(4)16-2-15-8)12-7(22)6(21)3(1-20)25-12/h2-3,6-7,12,20-22H,1H2,(H2,14,15,16)(H2,17,18,23,24)/t3-,6+,7+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.5327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.291 g/mol | logS: -2.16972 | SlogP: -2.0042 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114787 | Sterimol/B1: 2.3104 | Sterimol/B2: 4.1524 | Sterimol/B3: 4.2374 | |||
| Sterimol/B4: 8.9617 | Sterimol/L: 13.255 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.421 | Positive charged surface: 361.929 | Negative charged surface: 140.648 | Volume: 273.625 | |||
| Hydrophobic surface: 140.085 | Hydrophilic surface: 368.336 | |||||
| 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.