 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(=O)NC2CC2)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C13H15N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20H,1-2H2,(H,18,22)(H2,14,15,16)/q-1/t7-,8+,9-,13+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=51.3706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.301 g/mol | logS: -1.96169 | SlogP: -1.16 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0465518 | Sterimol/B1: 2.38352 | Sterimol/B2: 3.57095 | Sterimol/B3: 3.98337 | |||
| Sterimol/B4: 5.36262 | Sterimol/L: 16.7911 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.521 | Positive charged surface: 358.655 | Negative charged surface: 178.866 | Volume: 273 | |||
| Hydrophobic surface: 225.265 | Hydrophilic surface: 312.256 | |||||
| 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 | ||||
|
