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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1C=C |
| InChI: | InChI=1/C12H14N5O4/c1-2-6-16-7-10(13)14-4-15-11(7)17(6)12-9(20)8(19)5(3-18)21-12/h2,4-5,8-9,12,18-19H,1,3H2,(H2,13,14,15)/q-1/t5-,8-,9-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.8394 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.275 g/mol | logS: -1.33581 | SlogP: -0.8033 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0933191 | Sterimol/B1: 2.22038 | Sterimol/B2: 3.58084 | Sterimol/B3: 4.31793 | |||
| Sterimol/B4: 8.33149 | Sterimol/L: 13.7453 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 482.925 | Positive charged surface: 306.992 | Negative charged surface: 175.934 | Volume: 250.25 | |||
| Hydrophobic surface: 177.192 | Hydrophilic surface: 305.733 | |||||
| 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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