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| SMILES: | O1C(C(=O)NC)C(O)C([O-])C1n1c2ncnc(NCc3ccccc3)c2nc1 |
| InChI: | InChI=1/C18H19N6O4/c1-19-17(27)14-12(25)13(26)18(28-14)24-9-23-11-15(21-8-22-16(11)24)20-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,18,25H,7H2,1H3,(H,19,27)(H,20,21,22)/q-1/t12-,13+,14-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.958 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.388 g/mol | logS: -3.25279 | SlogP: 0.6037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0440506 | Sterimol/B1: 2.30434 | Sterimol/B2: 3.50679 | Sterimol/B3: 3.91424 | |||
| Sterimol/B4: 8.72112 | Sterimol/L: 18.9025 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.09 | Positive charged surface: 440.455 | Negative charged surface: 209.636 | Volume: 343.25 | |||
| Hydrophobic surface: 429.548 | Hydrophilic surface: 220.542 | |||||
| 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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