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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=NC(=O)c2nc1)N(C)C |
| InChI: | InChI=1/C12H16N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,14,15,21)/q-1/t5-,7-,8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.526 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.29 g/mol | logS: -0.5252 | SlogP: -1.4884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0559574 | Sterimol/B1: 2.97909 | Sterimol/B2: 3.63403 | Sterimol/B3: 3.75086 | |||
| Sterimol/B4: 6.20272 | Sterimol/L: 14.2556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.543 | Positive charged surface: 362.623 | Negative charged surface: 133.92 | Volume: 264 | |||
| Hydrophobic surface: 304.362 | Hydrophilic surface: 192.181 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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