 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6-,8-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-7.71221 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.183 g/mol | logS: -0.40734 | SlogP: -3.4561 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0965771 | Sterimol/B1: 2.56207 | Sterimol/B2: 3.22459 | Sterimol/B3: 3.98902 | |||
| Sterimol/B4: 6.27232 | Sterimol/L: 13.7198 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.829 | Positive charged surface: 230.446 | Negative charged surface: 232.383 | Volume: 235.125 | |||
| Hydrophobic surface: 158.05 | Hydrophilic surface: 304.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
