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| SMILES: | O1C(CO)C(O)C([O-])C1[n+]1c2NC=NC(=O)c2n(c1)C |
| InChI: | InChI=1/C11H14N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,19)/t5-,7-,8-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=25.3899 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.256 g/mol | logS: -0.55587 | SlogP: -1.589 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147664 | Sterimol/B1: 2.29838 | Sterimol/B2: 4.22613 | Sterimol/B3: 4.23171 | |||
| Sterimol/B4: 7.72585 | Sterimol/L: 13.3199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 469.487 | Positive charged surface: 341.806 | Negative charged surface: 127.681 | Volume: 238.625 | |||
| Hydrophobic surface: 192.776 | Hydrophilic surface: 276.711 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 3 | |||
| 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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