 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1CC=C |
| InChI: | InChI=1/C13H16N5O4/c1-2-3-7-17-8-11(14)15-5-16-12(8)18(7)13-10(21)9(20)6(4-19)22-13/h2,5-6,9-10,13,19-20H,1,3-4H2,(H2,14,15,16)/q-1/t6-,9+,10-,13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.2532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.302 g/mol | logS: -1.71073 | SlogP: -0.71783 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152844 | Sterimol/B1: 2.097 | Sterimol/B2: 2.4027 | Sterimol/B3: 5.17903 | |||
| Sterimol/B4: 9.88829 | Sterimol/L: 12.3388 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.72 | Positive charged surface: 337.817 | Negative charged surface: 158.903 | Volume: 268.375 | |||
| Hydrophobic surface: 206.442 | Hydrophilic surface: 290.278 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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 | ||||
|
