 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2c(nc1C1N(CCC1)Cc1nc(nc(n1)N)N)cccc2 |
| InChI: | InChI=1/C15H17N7S/c16-14-19-12(20-15(17)21-14)8-22-7-3-5-10(22)13-18-9-4-1-2-6-11(9)23-13/h1-2,4,6,10H,3,5,7-8H2,(H4,16,17,19,20,21)/t10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-5.89256 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.416 g/mol | logS: -3.63592 | SlogP: 2.3447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0754364 | Sterimol/B1: 2.99487 | Sterimol/B2: 4.37466 | Sterimol/B3: 4.81989 | |||
| Sterimol/B4: 6.53117 | Sterimol/L: 16.1811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.086 | Positive charged surface: 396.143 | Negative charged surface: 183.943 | Volume: 296 | |||
| Hydrophobic surface: 354.244 | Hydrophilic surface: 225.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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 | ||||
|
