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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1NCCc1ccccc1 |
| InChI: | InChI=1/C18H21N6O4/c19-15-12-16(22-9-21-15)24(17-14(27)13(26)11(8-25)28-17)18(23-12)20-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,25-26H,6-8H2,(H,20,23)(H2,19,21,22)/q-1/t11-,13+,14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.6167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.404 g/mol | logS: -3.26177 | SlogP: 0.20827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.059725 | Sterimol/B1: 3.61781 | Sterimol/B2: 3.79069 | Sterimol/B3: 5.71665 | |||
| Sterimol/B4: 7.07057 | Sterimol/L: 17.0427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.033 | Positive charged surface: 432.606 | Negative charged surface: 188.427 | Volume: 346.75 | |||
| Hydrophobic surface: 374.413 | Hydrophilic surface: 246.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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