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| SMILES: | OC(=O)C(NC1=NC=NC2=NC=NC12)C(CC)C |
| InChI: | InChI=1/C11H15N5O2/c1-3-6(2)7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-8H,3H2,1-2H3,(H,17,18)(H,12,13,14,15,16)/t6-,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.6244 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 249.274 g/mol | logS: -2.63617 | SlogP: 0.3247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.225349 | Sterimol/B1: 2.28948 | Sterimol/B2: 3.27595 | Sterimol/B3: 4.84414 | |||
| Sterimol/B4: 6.5319 | Sterimol/L: 12.4298 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.798 | Positive charged surface: 318.71 | Negative charged surface: 140.088 | Volume: 229.75 | |||
| Hydrophobic surface: 200.529 | Hydrophilic surface: 258.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules
