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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2c(C(=O)N)c1NN |
| InChI: | InChI=1/C12H16N7O5/c13-8-4-5(9(14)23)11(18-15)19(10(4)17-2-16-8)12-7(22)6(21)3(1-20)24-12/h2-3,6-7,12,18,20-21H,1,15H2,(H2,14,23)(H2,13,16,17)/q-1/t3-,6+,7-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.2498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.304 g/mol | logS: -1.64115 | SlogP: -2.4568 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0638493 | Sterimol/B1: 2.3965 | Sterimol/B2: 2.80664 | Sterimol/B3: 3.19013 | |||
| Sterimol/B4: 8.8648 | Sterimol/L: 12.4482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.452 | Positive charged surface: 340.445 | Negative charged surface: 143.411 | Volume: 271.5 | |||
| Hydrophobic surface: 144.934 | Hydrophilic surface: 343.518 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | 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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