 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2c2c1ncnc2N)N |
| InChI: | InChI=1/C13H15N7O5/c14-8-4-5-10(18-13(15)19-11(5)24)20(9(4)17-2-16-8)12-7(23)6(22)3(1-21)25-12/h2-3,6-7,12,21-23H,1H2,(H2,14,16,17)(H3,15,18,19,24)/t3-,6+,7+,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=53.7529 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.307 g/mol | logS: -2.37048 | SlogP: -2.5899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107589 | Sterimol/B1: 2.28955 | Sterimol/B2: 4.19997 | Sterimol/B3: 4.20898 | |||
| Sterimol/B4: 8.93852 | Sterimol/L: 13.2512 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.042 | Positive charged surface: 398.106 | Negative charged surface: 120.093 | Volume: 280.5 | |||
| Hydrophobic surface: 144.172 | Hydrophilic surface: 379.87 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.