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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(ncc2nc1)N |
| InChI: | InChI=1/C10H12N5O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)/q-1/t5-,6+,7+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.8143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.237 g/mol | logS: -1.32468 | SlogP: -1.4463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122403 | Sterimol/B1: 2.47917 | Sterimol/B2: 4.03011 | Sterimol/B3: 4.10466 | |||
| Sterimol/B4: 5.72718 | Sterimol/L: 13.2959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.205 | Positive charged surface: 310.848 | Negative charged surface: 132.357 | Volume: 220.125 | |||
| Hydrophobic surface: 196.82 | Hydrophilic surface: 246.385 | |||||
| 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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