 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)NC)C1O |
| InChI: | InChI=1/C12H16ClN7O4/c1-15-12(23)17-5-4(2-21)24-10(7(5)22)20-3-16-6-8(14)18-11(13)19-9(6)20/h3-5,7,10,21-22H,2H2,1H3,(H2,14,18,19)(H2,15,17,23)/t4-,5-,7+,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=46.2663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.758 g/mol | logS: -2.51504 | SlogP: -1.2944 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0532707 | Sterimol/B1: 3.11493 | Sterimol/B2: 4.17586 | Sterimol/B3: 4.2821 | |||
| Sterimol/B4: 6.91251 | Sterimol/L: 16.9618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.81 | Positive charged surface: 394.731 | Negative charged surface: 179.079 | Volume: 292.375 | |||
| Hydrophobic surface: 285.079 | Hydrophilic surface: 288.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules
