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| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c/2c1N=CN\C\2=N/O)C(NO)=N |
| InChI: | InChI=1/C12H16N6O6/c13-9(16-22)4-1-18(11-6(4)10(17-23)14-3-15-11)12-8(21)7(20)5(2-19)24-12/h1,3,5,7-8,12,19-23H,2H2,(H2,13,16)(H,14,15,17)/t5-,7+,8-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=152.276 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.296 g/mol | logS: -0.3723 | SlogP: -2.10193 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101631 | Sterimol/B1: 3.08281 | Sterimol/B2: 3.12799 | Sterimol/B3: 3.48405 | |||
| Sterimol/B4: 7.82803 | Sterimol/L: 12.8709 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.117 | Positive charged surface: 375.287 | Negative charged surface: 148.83 | Volume: 278.5 | |||
| Hydrophobic surface: 130.12 | Hydrophilic surface: 393.997 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 9 | 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.