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| SMILES: | O1C(CO)C(O)C([O-])C1n1cnc(C=2NC(=O)C=CN=2)c1N |
| InChI: | InChI=1/C12H14N5O5/c13-10-7(11-14-2-1-6(19)16-11)15-4-17(10)12-9(21)8(20)5(3-18)22-12/h1-2,4-5,8-9,12,18,20H,3,13H2,(H,14,16,19)/q-1/t5-,8+,9+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.993 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.274 g/mol | logS: -0.7539 | SlogP: -1.9994 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0449593 | Sterimol/B1: 3.13038 | Sterimol/B2: 3.94616 | Sterimol/B3: 4.04637 | |||
| Sterimol/B4: 4.08025 | Sterimol/L: 15.6779 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.884 | Positive charged surface: 325.708 | Negative charged surface: 168.176 | Volume: 257.25 | |||
| Hydrophobic surface: 244.507 | Hydrophilic surface: 249.377 | |||||
| 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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