 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=Nc2c1cc(cc2)CNc1ccc(cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-] )N |
| InChI: | InChI=1/C20H19N5O6/c21-20-24-14-6-1-10(7-13(14)18(29)25-20)9-22-12-4-2-11(3-5-12)17(28)23-15(19(30)31)8-16(26)27/h1-7,15,22H,8-9H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29)/p-2/t15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.8998 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.385 g/mol | logS: -4.24365 | SlogP: -1.757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.034794 | Sterimol/B1: 2.41529 | Sterimol/B2: 3.85226 | Sterimol/B3: 4.9149 | |||
| Sterimol/B4: 5.58139 | Sterimol/L: 21.6243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.701 | Positive charged surface: 365.164 | Negative charged surface: 319.537 | Volume: 367.75 | |||
| Hydrophobic surface: 303.073 | Hydrophilic surface: 381.628 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
