 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(n2c3ncnc(NC)c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/p-2/t5-,7+,8-,11+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=14.9462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.235 g/mol | logS: -0.96888 | SlogP: -3.6422 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0329836 | Sterimol/B1: 2.9056 | Sterimol/B2: 3.46277 | Sterimol/B3: 3.89837 | |||
| Sterimol/B4: 4.87106 | Sterimol/L: 17.6908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.987 | Positive charged surface: 356.276 | Negative charged surface: 175.711 | Volume: 273.375 | |||
| Hydrophobic surface: 263.172 | Hydrophilic surface: 268.815 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
