 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OC1C2OC3=NC(=N)C=CN3C2OC1CO)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H12N3O7P/c10-5-1-2-12-8-7(18-9(12)11-5)6(4(3-13)17-8)19-20(14,15)16/h1-2,4,6-8,10,13H,3H2,(H2,14,15,16)/p-2/b10-5+/t4-,6+,7-,8+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=0.306563 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.167 g/mol | logS: -0.68478 | SlogP: -3.59133 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118331 | Sterimol/B1: 2.48092 | Sterimol/B2: 4.23988 | Sterimol/B3: 4.4549 | |||
| Sterimol/B4: 5.57341 | Sterimol/L: 13.4785 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 459.11 | Positive charged surface: 222.708 | Negative charged surface: 236.402 | Volume: 223.25 | |||
| Hydrophobic surface: 171.374 | Hydrophilic surface: 287.736 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
