 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N=C(NC(NC(=O)Nc2ccc(cc2)C(=O)NC(CCC(=O)[O-])C(=O)[O-])=C 1N)N |
| InChI: | InChI=1/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/p-2/t9-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=40.6873 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.365 g/mol | logS: -3.30553 | SlogP: -4.2412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0426367 | Sterimol/B1: 3.23543 | Sterimol/B2: 4.62977 | Sterimol/B3: 5.61482 | |||
| Sterimol/B4: 6.10428 | Sterimol/L: 20.2511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.861 | Positive charged surface: 370.628 | Negative charged surface: 308.234 | Volume: 358.5 | |||
| Hydrophobic surface: 199.592 | Hydrophilic surface: 479.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
