 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(n2c3ncncc3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/p-2/t6-,7+,8-,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=16.1829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.193 g/mol | logS: -0.86116 | SlogP: -3.6839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0488971 | Sterimol/B1: 3.04972 | Sterimol/B2: 3.27873 | Sterimol/B3: 3.90609 | |||
| Sterimol/B4: 4.69236 | Sterimol/L: 15.3203 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 475.04 | Positive charged surface: 286.699 | Negative charged surface: 188.342 | Volume: 243.875 | |||
| Hydrophobic surface: 221.201 | Hydrophilic surface: 253.839 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
