 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(Cc1[nH+]c[nH]c1)C(=O)NCC(=O)[O-])C1[NH2+]CCC1 |
| InChI: | InChI=1/C13H19N5O4/c19-11(20)6-16-12(21)10(4-8-5-14-7-17-8)18-13(22)9-2-1-3-15-9/h5,7,9-10,15H,1-4,6H2,(H,14,17)(H,16,21)(H,18,22)(H,19,20)/p+1/t9-,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=19.2121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.334 g/mol | logS: -1.04902 | SlogP: -4.55203 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0667367 | Sterimol/B1: 2.59734 | Sterimol/B2: 3.35083 | Sterimol/B3: 3.44079 | |||
| Sterimol/B4: 7.7686 | Sterimol/L: 15.0795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.217 | Positive charged surface: 425.403 | Negative charged surface: 106.814 | Volume: 280.875 | |||
| Hydrophobic surface: 267.861 | Hydrophilic surface: 264.356 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
