 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(=O)N1CCCC1C(O)=O |
| InChI: | InChI=1/C16H21N5O5/c22-13-4-3-10(19-13)14(23)20-11(6-9-7-17-8-18-9)15(24)21-5-1-2-12(21)16(25)26/h7-8,10-12H,1-6H2,(H,17,18)(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=89.556 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.374 g/mol | logS: -1.36952 | SlogP: -1.20883 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102681 | Sterimol/B1: 2.54978 | Sterimol/B2: 2.83511 | Sterimol/B3: 5.5473 | |||
| Sterimol/B4: 7.46527 | Sterimol/L: 15.6546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.113 | Positive charged surface: 417.394 | Negative charged surface: 167.718 | Volume: 320.125 | |||
| Hydrophobic surface: 337.119 | Hydrophilic surface: 247.994 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.