 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N1CCN(CC1)C(C)C)N |
| InChI: | InChI=1/C17H27N7O5/c1-8(2)22-3-5-23(6-4-22)17-19-10-13(20-16(18)21-14(10)28)24(17)15-12(27)11(26)9(7-25)29-15/h8-9,11-12,15,25-27H,3-7H2,1-2H3,(H3,18,20,21,28)/t9-,11+,12+,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=165.271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.447 g/mol | logS: -1.89596 | SlogP: -2.1899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116379 | Sterimol/B1: 2.57177 | Sterimol/B2: 5.40382 | Sterimol/B3: 5.56921 | |||
| Sterimol/B4: 6.54817 | Sterimol/L: 16.3992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.814 | Positive charged surface: 482.881 | Negative charged surface: 147.933 | Volume: 362.25 | |||
| Hydrophobic surface: 288.431 | Hydrophilic surface: 342.383 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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
