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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCC(C)C)c2nc1 |
| InChI: | InChI=1/C15H22N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)/q-1/t9-,11-,12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.2669 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.372 g/mol | logS: -2.6692 | SlogP: 0.4295 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0314002 | Sterimol/B1: 2.98382 | Sterimol/B2: 3.15085 | Sterimol/B3: 3.81428 | |||
| Sterimol/B4: 6.51016 | Sterimol/L: 18.1886 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.722 | Positive charged surface: 429.223 | Negative charged surface: 163.499 | Volume: 311.625 | |||
| Hydrophobic surface: 331.69 | Hydrophilic surface: 261.032 | |||||
| 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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