 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C([NH3+])C)C)Cc1 ccccc1 |
| InChI: | InChI=1/C21H25N5O5/c1-13(22)19(27)23-14(2)20(28)25-18(12-15-6-4-3-5-7-15)21(29)24-16-8-10-17(11-9-16)26(30)31/h3-11,13-14,18H,12,22H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)/p+1/t13-,14-,18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=96.9495 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.469 g/mol | logS: -4.8731 | SlogP: 0.39587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458134 | Sterimol/B1: 2.94875 | Sterimol/B2: 4.29297 | Sterimol/B3: 5.55394 | |||
| Sterimol/B4: 5.71874 | Sterimol/L: 20.8538 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.294 | Positive charged surface: 415.574 | Negative charged surface: 291.72 | Volume: 406.375 | |||
| Hydrophobic surface: 436.216 | Hydrophilic surface: 271.078 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
