 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1ncnc2n(cnc12)C1OC(COP(=O)([O-])[O-])C(O)C1[O-] |
| InChI: | InChI=1/C10H11ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16H,1H2,(H2,18,19,20)/q-1/p-2/t4-,6+,7+,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.6271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.63 g/mol | logS: -1.97823 | SlogP: -2.5923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121608 | Sterimol/B1: 2.43017 | Sterimol/B2: 3.94215 | Sterimol/B3: 4.43195 | |||
| Sterimol/B4: 5.5446 | Sterimol/L: 15.8709 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.184 | Positive charged surface: 220.279 | Negative charged surface: 291.905 | Volume: 257.375 | |||
| Hydrophobic surface: 223.829 | Hydrophilic surface: 288.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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 | ||||
|
