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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2c(nc1)C(=O)NNC2=O |
| InChI: | InChI=1/C10H11N4O6/c15-1-3-6(16)7(17)10(20-3)14-2-11-4-5(14)9(19)13-12-8(4)18/h2-3,6-7,10,15-16H,1H2,(H,12,18)(H,13,19)/q-1/t3-,6+,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.4696 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.22 g/mol | logS: -0.37808 | SlogP: -2.5835 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.075768 | Sterimol/B1: 2.28 | Sterimol/B2: 3.44474 | Sterimol/B3: 3.72575 | |||
| Sterimol/B4: 5.71867 | Sterimol/L: 13.2442 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 432.649 | Positive charged surface: 264.352 | Negative charged surface: 168.297 | Volume: 221.375 | |||
| Hydrophobic surface: 142.497 | Hydrophilic surface: 290.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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