 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC2NC(=O)NC2N1C(CC)C(=O)[O-] |
| InChI: | InChI=1/C8H12N4O4/c1-2-3(6(13)14)12-5-4(10-8(12)16)9-7(15)11-5/h3-5H,2H2,1H3,(H,10,16)(H,13,14)(H2,9,11,15)/p-1/t3-,4-,5+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-23.3713 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 227.2 g/mol | logS: -0.35654 | SlogP: -2.4949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145054 | Sterimol/B1: 2.74213 | Sterimol/B2: 2.74949 | Sterimol/B3: 4.17108 | |||
| Sterimol/B4: 5.66946 | Sterimol/L: 11.2191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 386.068 | Positive charged surface: 239.411 | Negative charged surface: 146.657 | Volume: 188.25 | |||
| Hydrophobic surface: 130.886 | Hydrophilic surface: 255.182 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
