 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C17H17N5O5/c23-12(24)7-6-11(16(26)27)19-17-20-14-13(15(25)21-17)22(9-18-14)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,23,24)(H,26,27)(H2,19,20,21,25)/p-2/t11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=20.8302 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.337 g/mol | logS: -3.35925 | SlogP: -1.8331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643549 | Sterimol/B1: 2.95897 | Sterimol/B2: 3.21264 | Sterimol/B3: 4.7743 | |||
| Sterimol/B4: 6.89392 | Sterimol/L: 17.7256 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.538 | Positive charged surface: 319.768 | Negative charged surface: 283.771 | Volume: 323.25 | |||
| Hydrophobic surface: 296.088 | Hydrophilic surface: 307.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
