 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | ClCC(=O)N(Cc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(=O)NC(CCC(=O)[ O-])C(=O)[O-] |
| InChI: | InChI=1/C21H20ClN7O7/c22-7-14(30)29(9-11-8-24-17-16(25-11)19(34)28-21(23)27-17)12-3-1-10(2-4-12)18(33)26-13(20(35)36)5-6-15(31)32/h1-4,8,13H,5-7,9H2,(H,26,33)(H,31,32)(H,35,36)(H3,23,24,27,28,34)/p-2/t13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=96.6335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.87 g/mol | logS: -3.61116 | SlogP: -2.417 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.107876 | Sterimol/B1: 2.48777 | Sterimol/B2: 5.62158 | Sterimol/B3: 6.69111 | |||
| Sterimol/B4: 9.05869 | Sterimol/L: 15.9047 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.445 | Positive charged surface: 388.972 | Negative charged surface: 362.473 | Volume: 426.125 | |||
| Hydrophobic surface: 240.666 | Hydrophilic surface: 510.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
