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| SMILES: | O=C([O-])C(Nc1ncnc2[nH]cnc12)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C16H14N6O2/c23-16(24)12(5-9-6-17-11-4-2-1-3-10(9)11)22-15-13-14(19-7-18-13)20-8-21-15/h1-4,6-8,12,17H,5H2,(H,23,24)(H2,18,19,20,21,22)/p-1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.9572 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.32 g/mol | logS: -3.95522 | SlogP: 0.60727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.261435 | Sterimol/B1: 2.17422 | Sterimol/B2: 3.46495 | Sterimol/B3: 6.32084 | |||
| Sterimol/B4: 9.15305 | Sterimol/L: 12.1122 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.234 | Positive charged surface: 328.666 | Negative charged surface: 179.528 | Volume: 287.25 | |||
| Hydrophobic surface: 286.024 | Hydrophilic surface: 225.21 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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