 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1C(NC(N)=N)C(O)C(O)C(O)C1NC(=[NH2+])N |
| InChI: | InChI=1/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+1/t1-,2-,3-,4+,5-,6-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-83.2875 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.278 g/mol | logS: 0.45409 | SlogP: -6.67273 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158466 | Sterimol/B1: 3.02058 | Sterimol/B2: 3.74743 | Sterimol/B3: 4.04042 | |||
| Sterimol/B4: 5.19393 | Sterimol/L: 13.1666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 445.654 | Positive charged surface: 348.676 | Negative charged surface: 96.9773 | Volume: 224.75 | |||
| Hydrophobic surface: 80.6092 | Hydrophilic surface: 365.0448 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
