 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)N(N=O)C)C1[O-] |
| InChI: | InChI=1/C12H14ClN8O5/c1-20(19-25)12(24)16-5-4(2-22)26-10(7(5)23)21-3-15-6-8(14)17-11(13)18-9(6)21/h3-5,7,10,22H,2H2,1H3,(H,16,24)(H2,14,17,18)/q-1/t4-,5+,7-,10+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=46.9289 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.748 g/mol | logS: -3.01991 | SlogP: -0.4624 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0562337 | Sterimol/B1: 3.37841 | Sterimol/B2: 4.59666 | Sterimol/B3: 4.76872 | |||
| Sterimol/B4: 6.69511 | Sterimol/L: 16.4313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.403 | Positive charged surface: 329.577 | Negative charged surface: 257.826 | Volume: 303.875 | |||
| Hydrophobic surface: 344.338 | Hydrophilic surface: 243.065 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
