 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OC1C(O)C(OC1N1C=CC(=NC1=O)N)CO)(OCC1OC(n2c3ncnc(N)c3nc2)C( [O-])C1O)(=O)[O-] |
| InChI: | InChI=1/C19H24N8O11P/c20-9-1-2-26(19(32)25-9)18-14(12(30)7(3-28)36-18)38-39(33,34)35-4-8-11(29)13(31)17(37-8)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-30H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)/q-1/p-1/t7-,8+,11-,12+,13-,14-,17+,18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=42.7056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.412 g/mol | logS: -1.92289 | SlogP: -4.254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107434 | Sterimol/B1: 3.94198 | Sterimol/B2: 5.31956 | Sterimol/B3: 6.82116 | |||
| Sterimol/B4: 7.19101 | Sterimol/L: 20.0157 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 804.864 | Positive charged surface: 509.004 | Negative charged surface: 295.859 | Volume: 447.5 | |||
| Hydrophobic surface: 278.869 | Hydrophilic surface: 525.995 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 12 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
