 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)CNC(=O)C)CC1N=CN=C1 |
| InChI: | InChI=1/C12H17N5O5/c1-7(18)14-4-10(19)17-9(2-8-3-13-6-16-8)12(22)15-5-11(20)21/h3,6,8-9H,2,4-5H2,1H3,(H,14,18)(H,15,22)(H,17,19)(H,20,21)/p-1/t8-,9+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=38.8695 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.29 g/mol | logS: -1.22819 | SlogP: -3.6552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0739845 | Sterimol/B1: 2.82915 | Sterimol/B2: 3.30695 | Sterimol/B3: 4.20818 | |||
| Sterimol/B4: 7.78033 | Sterimol/L: 16.6905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.702 | Positive charged surface: 361.276 | Negative charged surface: 203.426 | Volume: 274.125 | |||
| Hydrophobic surface: 248.153 | Hydrophilic surface: 316.549 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
