 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C/1N\C(\N\C\1=C/c1c2c([nH]c1)cccc2)=N/N=C/C(O)C(O)C(O)CO |
| InChI: | InChI=1/C17H19N5O5/c23-8-14(25)15(26)13(24)7-19-22-17-20-12(16(27)21-17)5-9-6-18-11-4-2-1-3-10(9)11/h1-7,13-15,18,23-26H,8H2,(H2,20,21,22,27)/b12-5-,19-7+/t13-,14+,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=107.565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.369 g/mol | logS: -2.2935 | SlogP: -1.355 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0395659 | Sterimol/B1: 2.44781 | Sterimol/B2: 3.55242 | Sterimol/B3: 4.34511 | |||
| Sterimol/B4: 8.29484 | Sterimol/L: 17.6772 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.043 | Positive charged surface: 392.552 | Negative charged surface: 236.121 | Volume: 332 | |||
| Hydrophobic surface: 319.668 | Hydrophilic surface: 314.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.