 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3NN=N)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C10H13N8O6P/c11-7-4-8(14-2-13-7)18(10(15-4)16-17-12)9-5(19)6-3(23-9)1-22-25(20,21)24-6/h2-3,5-6,9,19H,1H2,(H,20,21)(H2,11,13,14)(H2,12,15,16)/p-1/t3-,5+,6-,9+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=9.59288 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.23 g/mol | logS: -1.9923 | SlogP: -2.06623 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.059423 | Sterimol/B1: 2.49795 | Sterimol/B2: 3.4032 | Sterimol/B3: 3.68147 | |||
| Sterimol/B4: 9.87661 | Sterimol/L: 14.6381 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.712 | Positive charged surface: 323.961 | Negative charged surface: 212.751 | Volume: 273.125 | |||
| Hydrophobic surface: 149.115 | Hydrophilic surface: 387.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
