 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C\1N(c2ccccc2)C(=O)NC(=O)/C/1=C/NC(Cc1nc[nH]c1)C(O)=O |
| InChI: | InChI=1/C17H15N5O5/c23-14-12(8-19-13(16(25)26)6-10-7-18-9-20-10)15(24)22(17(27)21-14)11-4-2-1-3-5-11/h1-5,7-9,13,19H,6H2,(H,18,20)(H,25,26)(H,21,23,27)/b12-8+/t13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.9567 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.337 g/mol | logS: -2.87711 | SlogP: 0.16187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0902854 | Sterimol/B1: 2.097 | Sterimol/B2: 5.11465 | Sterimol/B3: 5.84383 | |||
| Sterimol/B4: 5.98152 | Sterimol/L: 16.6372 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.142 | Positive charged surface: 373.549 | Negative charged surface: 228.593 | Volume: 315.875 | |||
| Hydrophobic surface: 329.922 | Hydrophilic surface: 272.22 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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: 1 | ||||
|
