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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/C12H15N6O6/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/h1,3,5,7-8,12,19-20,22-23H,2H2,(H2,13,16)(H,14,15,17)/q-1/t5-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.2648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.288 g/mol | logS: -0.44382 | SlogP: -1.66373 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107206 | Sterimol/B1: 3.1136 | Sterimol/B2: 4.16041 | Sterimol/B3: 4.23838 | |||
| Sterimol/B4: 7.82126 | Sterimol/L: 13.7801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.476 | Positive charged surface: 332.974 | Negative charged surface: 194.502 | Volume: 276.625 | |||
| Hydrophobic surface: 157.105 | Hydrophilic surface: 370.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 1 | 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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