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| SMILES: | Br\C=C\C1=CN(C2CC(CO)C(N)C2)C(=O)NC1=O |
| InChI: | InChI=1/C12H16BrN3O3/c13-2-1-7-5-16(12(19)15-11(7)18)9-3-8(6-17)10(14)4-9/h1-2,5,8-10,17H,3-4,6,14H2,(H,15,18,19)/b2-1+/t8-,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=40.088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.182 g/mol | logS: -1.80028 | SlogP: 0.5378 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116734 | Sterimol/B1: 3.03617 | Sterimol/B2: 3.51336 | Sterimol/B3: 4.16404 | |||
| Sterimol/B4: 4.54231 | Sterimol/L: 15.5956 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 505.241 | Positive charged surface: 288.67 | Negative charged surface: 216.571 | Volume: 262.25 | |||
| Hydrophobic surface: 308.853 | Hydrophilic surface: 196.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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
