 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCCc1[nH+]c[nH]c1)c1ccccc1 |
| InChI: | InChI=1/C19H19N5O2/c25-18(14-5-2-1-3-6-14)24-17(11-15-7-4-9-21-15)19(26)22-10-8-16-12-20-13-23-16/h1-7,9,11-13,21H,8,10H2,(H,20,23)(H,22,26)(H,24,25)/p+1/b17-11- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=38.9628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.402 g/mol | logS: -3.20111 | SlogP: 1.28667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.058968 | Sterimol/B1: 2.53681 | Sterimol/B2: 3.07913 | Sterimol/B3: 4.1898 | |||
| Sterimol/B4: 9.43865 | Sterimol/L: 16.3134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.319 | Positive charged surface: 442.634 | Negative charged surface: 185.684 | Volume: 338.75 | |||
| Hydrophobic surface: 437.989 | Hydrophilic surface: 190.33 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
