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| SMILES: | O1C(CO)C([NH2+]C(C)(C)C)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H21N6O3/c1-14(2,3)19-8-7(4-21)23-13(10(8)22)20-6-18-9-11(15)16-5-17-12(9)20/h5-8,10,13,19,21H,4H2,1-3H3,(H2,15,16,17)/q-1/p+1/t7-,8-,10+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.6245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.369 g/mol | logS: -1.96092 | SlogP: -1.0767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0723699 | Sterimol/B1: 3.62216 | Sterimol/B2: 3.85499 | Sterimol/B3: 5.15203 | |||
| Sterimol/B4: 6.01223 | Sterimol/L: 15.7593 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.778 | Positive charged surface: 393.683 | Negative charged surface: 155.096 | Volume: 301.875 | |||
| Hydrophobic surface: 255.46 | Hydrophilic surface: 293.318 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| 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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