 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(=O)NCCNC(=O)NC)C(O)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C14H21N5O6/c1-7-6-19(14(24)18-11(7)21)9-5-8(20)10(25-9)12(22)16-3-4-17-13(23)15-2/h6,8-10,20H,3-5H2,1-2H3,(H,16,22)(H2,15,17,23)(H,18,21,24)/t8-,9-,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=0.86504 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.351 g/mol | logS: -0.68181 | SlogP: -2.0369 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0253958 | Sterimol/B1: 1.969 | Sterimol/B2: 3.43904 | Sterimol/B3: 3.45529 | |||
| Sterimol/B4: 7.54436 | Sterimol/L: 20.3666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.024 | Positive charged surface: 449.751 | Negative charged surface: 168.273 | Volume: 312.25 | |||
| Hydrophobic surface: 340.645 | Hydrophilic surface: 277.379 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.