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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1NCc1ccc(cc1)C)N |
| InChI: | InChI=1/C18H21N6O5/c1-8-2-4-9(5-3-8)6-20-18-21-11-14(22-17(19)23-15(11)28)24(18)16-13(27)12(26)10(7-25)29-16/h2-5,10,12-13,16,25-26H,6-7H2,1H3,(H,20,21)(H3,19,22,23,28)/q-1/t10-,12-,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.2297 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.403 g/mol | logS: -3.3772 | SlogP: -0.09518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0899215 | Sterimol/B1: 3.32251 | Sterimol/B2: 4.94128 | Sterimol/B3: 5.06272 | |||
| Sterimol/B4: 5.62853 | Sterimol/L: 17.3905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.74 | Positive charged surface: 390.984 | Negative charged surface: 221.756 | Volume: 352 | |||
| Hydrophobic surface: 306.376 | Hydrophilic surface: 306.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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