 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OC1C(OP(=O)([O-])[O-])C(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(=O)([ O-])[O-] |
| InChI: | InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6(26-28(21,22)23)5(3(1-16)24-9)25-27(18,19)20/h2-3,5-6,9,16H,1H2,(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-4/t3-,5+,6+,9-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=25.8835 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.17 g/mol | logS: -0.5269 | SlogP: -7.1547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.16906 | Sterimol/B1: 2.27109 | Sterimol/B2: 3.6748 | Sterimol/B3: 5.95776 | |||
| Sterimol/B4: 7.0225 | Sterimol/L: 15.0771 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.439 | Positive charged surface: 241.387 | Negative charged surface: 318.052 | Volume: 301.125 | |||
| Hydrophobic surface: 102.741 | Hydrophilic surface: 456.698 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 6 | 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 | ||||
|
