 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OP(OP(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(=O)[O-])(=O)[O-] )(=O)([O-])[O-] |
| InChI: | InChI=1/C10H15N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/q-1/p-4/t4-,6-,7-,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=39.5799 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.142 g/mol | logS: -0.68302 | SlogP: -6.8339 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0828779 | Sterimol/B1: 2.54129 | Sterimol/B2: 3.76331 | Sterimol/B3: 6.20065 | |||
| Sterimol/B4: 6.20131 | Sterimol/L: 19.4662 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.873 | Positive charged surface: 281.784 | Negative charged surface: 387.088 | Volume: 334.625 | |||
| Hydrophobic surface: 144.991 | Hydrophilic surface: 523.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
