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| SMILES: | O1C(CCC(OCC)=O)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H18N5O5/c1-2-23-8(20)4-3-7-10(21)11(22)14(24-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21H,2-4H2,1H3,(H2,15,16,17)/q-1/t7-,10-,11+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.0916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.328 g/mol | logS: -2.05581 | SlogP: -0.0953 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0758704 | Sterimol/B1: 2.72177 | Sterimol/B2: 3.3818 | Sterimol/B3: 4.03072 | |||
| Sterimol/B4: 8.05053 | Sterimol/L: 16.6543 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.95 | Positive charged surface: 410.659 | Negative charged surface: 172.291 | Volume: 292.375 | |||
| Hydrophobic surface: 280.006 | Hydrophilic surface: 302.944 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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