 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=Nc2ncc(nc12)CCN(C=O)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C( =O)[O-])N |
| InChI: | InChI=1/C21H21N7O7/c22-21-26-17-16(19(33)27-21)24-12(9-23-17)7-8-28(10-29)13-3-1-11(2-4-13)18(32)25-14(20(34)35)5-6-15(30)31/h1-4,9-10,14H,5-8H2,(H,25,32)(H,30,31)(H,34,35)(H3,22,23,26,27,33)/p-2/t14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.1875 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.425 g/mol | logS: -2.80363 | SlogP: -3.24993 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0593083 | Sterimol/B1: 3.92976 | Sterimol/B2: 4.60049 | Sterimol/B3: 5.45803 | |||
| Sterimol/B4: 9.00929 | Sterimol/L: 19.2996 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.569 | Positive charged surface: 419.402 | Negative charged surface: 330.167 | Volume: 408 | |||
| Hydrophobic surface: 266.378 | Hydrophilic surface: 483.191 | |||||
| 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: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
