 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1nc2c(nc(F)nc2N)n1C1OC2C(OP(OC2)(=O)[O-])C1O |
| InChI: | InChI=1/C10H10ClFN5O6P/c11-9-14-3-6(13)15-10(12)16-7(3)17(9)8-4(18)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,18H,1H2,(H,19,20)(H2,13,15,16)/p-1/t2-,4-,5-,8+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=18.9995 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.636 g/mol | logS: -3.75109 | SlogP: -1.6316 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0848885 | Sterimol/B1: 2.28078 | Sterimol/B2: 3.70632 | Sterimol/B3: 4.82488 | |||
| Sterimol/B4: 7.03691 | Sterimol/L: 14.6824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 501.404 | Positive charged surface: 241.689 | Negative charged surface: 259.715 | Volume: 262.375 | |||
| Hydrophobic surface: 197.447 | Hydrophilic surface: 303.957 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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 | ||||
|
