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| SMILES: | O1C(CO)C([NH2+]C2CCCCC2)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C16H23N6O3/c17-14-12-15(19-7-18-14)22(8-20-12)16-13(24)11(10(6-23)25-16)21-9-4-2-1-3-5-9/h7-11,13,16,21,23H,1-6H2,(H2,17,18,19)/q-1/p+1/t10-,11-,13+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.3921 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.407 g/mol | logS: -2.45043 | SlogP: -0.5425 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115331 | Sterimol/B1: 2.41137 | Sterimol/B2: 3.70719 | Sterimol/B3: 5.54389 | |||
| Sterimol/B4: 6.36789 | Sterimol/L: 16.7888 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.58 | Positive charged surface: 439.584 | Negative charged surface: 139.996 | Volume: 323.125 | |||
| Hydrophobic surface: 324.871 | Hydrophilic surface: 254.709 | |||||
| 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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