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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.2857 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: 0.169177 | Sterimol/B1: 2.47005 | Sterimol/B2: 3.14287 | Sterimol/B3: 4.21635 | |||
| Sterimol/B4: 7.3491 | Sterimol/L: 11.5501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 452.681 | Positive charged surface: 313.823 | Negative charged surface: 138.858 | Volume: 229.5 | |||
| Hydrophobic surface: 196.809 | Hydrophilic surface: 255.872 | |||||
| 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
