 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)-c1ccc(OC)cc1 |
| InChI: | InChI=1/C17H18N5O5/c1-26-9-4-2-8(3-5-9)15-20-14(18)11-16(21-15)22(7-19-11)17-13(25)12(24)10(6-23)27-17/h2-5,7,10,12-13,17,23-24H,6H2,1H3,(H2,18,20,21)/q-1/t10-,12+,13-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=83.3248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.361 g/mol | logS: -3.77024 | SlogP: 0.2293 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0471247 | Sterimol/B1: 2.0918 | Sterimol/B2: 3.86924 | Sterimol/B3: 3.96261 | |||
| Sterimol/B4: 9.19759 | Sterimol/L: 17.4881 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.19 | Positive charged surface: 420.776 | Negative charged surface: 184.031 | Volume: 327.375 | |||
| Hydrophobic surface: 360.154 | Hydrophilic surface: 250.036 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
