 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=O)N=C2Nc3c(N=C12)cccc3CCC[NH+](C)C |
| InChI: | InChI=1/C15H17N5O2/c1-20(2)8-4-6-9-5-3-7-10-11(9)17-13-12(16-10)14(21)19-15(22)18-13/h3,5,7H,4,6,8H2,1-2H3,(H2,17,18,19,21,22)/p+1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=37.1181 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.342 g/mol | logS: -3.1612 | SlogP: -0.09003 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0631849 | Sterimol/B1: 3.20147 | Sterimol/B2: 3.65942 | Sterimol/B3: 5.11385 | |||
| Sterimol/B4: 7.11478 | Sterimol/L: 15.4851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.03 | Positive charged surface: 381.95 | Negative charged surface: 157.08 | Volume: 284.875 | |||
| Hydrophobic surface: 288.691 | Hydrophilic surface: 250.339 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
