 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC\C=C(\CO)/C)c2nc1 |
| InChI: | InChI=1/C15H20N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)/q-1/b8-2-/t9-,11+,12+,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=51.2711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.355 g/mol | logS: -1.43001 | SlogP: -0.678 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0526125 | Sterimol/B1: 3.07436 | Sterimol/B2: 3.11225 | Sterimol/B3: 4.82278 | |||
| Sterimol/B4: 6.98132 | Sterimol/L: 17.6984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.339 | Positive charged surface: 439.3 | Negative charged surface: 163.04 | Volume: 312.375 | |||
| Hydrophobic surface: 320.66 | Hydrophilic surface: 281.679 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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 | ||||
|
