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| SMILES: | O1C(CO)C(O)C([O-])C1[n+]1c2NC(O)N=C(O)c2n(c1)C |
| InChI: | InChI=1/C11H16N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10-12,16-17,20H,2H2,1H3,(H,13,19)/t4-,6+,7+,10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=-24.3932 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.271 g/mol | logS: 0.90356 | SlogP: -2.177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105027 | Sterimol/B1: 2.14641 | Sterimol/B2: 3.78718 | Sterimol/B3: 4.10604 | |||
| Sterimol/B4: 7.80622 | Sterimol/L: 13.3567 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 485.862 | Positive charged surface: 364.653 | Negative charged surface: 121.209 | Volume: 250.25 | |||
| Hydrophobic surface: 189.021 | Hydrophilic surface: 296.841 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 3 | |||
| Chiral centers: 5 | ||||||
| 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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