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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2c(C#N)c1NN |
| InChI: | InChI=1/C12H14N7O4/c13-1-4-6-9(14)16-3-17-11(6)19(10(4)18-15)12-8(22)7(21)5(2-20)23-12/h3,5,7-8,12,18,20-21H,2,15H2,(H2,14,16,17)/q-1/t5-,7+,8-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.4378 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.289 g/mol | logS: -1.73996 | SlogP: -1.68402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.065663 | Sterimol/B1: 2.50683 | Sterimol/B2: 3.00066 | Sterimol/B3: 3.12546 | |||
| Sterimol/B4: 8.74897 | Sterimol/L: 12.6623 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.069 | Positive charged surface: 325.698 | Negative charged surface: 152.949 | Volume: 266.375 | |||
| Hydrophobic surface: 149.539 | Hydrophilic surface: 334.53 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
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