 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(NC(=O)NC1=NC=NC2=NC=NC12)C(=O)[O-])C |
| InChI: | InChI=1/C10H12N6O4/c1-4(17)5(9(18)19)15-10(20)16-8-6-7(12-2-11-6)13-3-14-8/h2-6,17H,1H3,(H,18,19)(H2,11,12,13,14,15,16,20)/p-1/t4-,5-,6-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=10.6829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.236 g/mol | logS: -2.00385 | SlogP: -2.9657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0913221 | Sterimol/B1: 2.65437 | Sterimol/B2: 2.87337 | Sterimol/B3: 4.0234 | |||
| Sterimol/B4: 6.27755 | Sterimol/L: 13.0458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 468.559 | Positive charged surface: 290.42 | Negative charged surface: 178.138 | Volume: 228 | |||
| Hydrophobic surface: 145.689 | Hydrophilic surface: 322.87 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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 | ||||
|
