 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C\1N(C(C)C)C(=O)NC(=O)/C/1=C/NC(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C12H15N3O7/c1-5(2)15-10(19)6(9(18)14-12(15)22)4-13-7(11(20)21)3-8(16)17/h4-5,7,13H,3H2,1-2H3,(H,16,17)(H,20,21)(H,14,18,22)/p-2/b6-4+/t7-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=22.019 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.25 g/mol | logS: -1.51982 | SlogP: -3.7948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0738331 | Sterimol/B1: 2.39358 | Sterimol/B2: 4.39937 | Sterimol/B3: 4.65849 | |||
| Sterimol/B4: 4.81198 | Sterimol/L: 14.2957 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.634 | Positive charged surface: 255.659 | Negative charged surface: 253.975 | Volume: 258.875 | |||
| Hydrophobic surface: 170.482 | Hydrophilic surface: 339.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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: 0 | ||||
|
