 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C([O-])C([NH2+]C(CC)C)C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H21N6O3/c1-3-7(2)19-9-11(22)8(4-21)23-14(9)20-6-18-10-12(15)16-5-17-13(10)20/h5-9,11,14,19,21H,3-4H2,1-2H3,(H2,15,16,17)/q-1/p+1/t7-,8-,9-,11+,14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=41.4542 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.369 g/mol | logS: -1.83548 | SlogP: -1.0767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14894 | Sterimol/B1: 2.51178 | Sterimol/B2: 2.78844 | Sterimol/B3: 4.75972 | |||
| Sterimol/B4: 9.86247 | Sterimol/L: 13.0912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 525.603 | Positive charged surface: 383.1 | Negative charged surface: 142.503 | Volume: 298.875 | |||
| Hydrophobic surface: 277.517 | Hydrophilic surface: 248.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
