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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCOCC)c2nc1 |
| InChI: | InChI=1/C14H20N5O5/c1-2-23-4-3-15-12-9-13(17-6-16-12)19(7-18-9)14-11(22)10(21)8(5-20)24-14/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,15,16,17)/q-1/t8-,10+,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.7287 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.344 g/mol | logS: -1.57963 | SlogP: -0.5801 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0437798 | Sterimol/B1: 2.1461 | Sterimol/B2: 3.05986 | Sterimol/B3: 4.27551 | |||
| Sterimol/B4: 8.23706 | Sterimol/L: 16.8569 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.386 | Positive charged surface: 448.911 | Negative charged surface: 144.475 | Volume: 300.375 | |||
| Hydrophobic surface: 338.646 | Hydrophilic surface: 254.74 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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