 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1nc(N)c2c(n1)n(cc2C#N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H11ClN5O4/c13-12-16-9(15)6-4(1-14)2-18(10(6)17-12)11-8(21)7(20)5(3-19)22-11/h2,5,7-8,11,19-20H,3H2,(H2,15,16,17)/q-1/t5-,7+,8+,11+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=36.6771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.704 g/mol | logS: -3.06392 | SlogP: -0.316216 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.10412 | Sterimol/B1: 3.80813 | Sterimol/B2: 4.16623 | Sterimol/B3: 4.23969 | |||
| Sterimol/B4: 7.40838 | Sterimol/L: 13.8877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.499 | Positive charged surface: 261.289 | Negative charged surface: 242.538 | Volume: 258.75 | |||
| Hydrophobic surface: 214.925 | Hydrophilic surface: 294.574 | |||||
| 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 | ||||
|
