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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)=59.8861 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: 0.126367 | Sterimol/B1: 2.62038 | Sterimol/B2: 3.92788 | Sterimol/B3: 4.86947 | |||
| Sterimol/B4: 4.95498 | Sterimol/L: 13.4854 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 453.623 | Positive charged surface: 323.21 | Negative charged surface: 130.413 | Volume: 230.625 | |||
| Hydrophobic surface: 198.034 | Hydrophilic surface: 255.589 | |||||
| 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
