 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Ic1cc(ccc1NCc1nc2c(nc1)N=C(NC2=O)N)C(=O)NC(CCC(=O)[O-])C(=O) [O-] |
| InChI: | InChI=1/C19H18IN7O6/c20-10-5-8(16(30)25-12(18(32)33)3-4-13(28)29)1-2-11(10)22-6-9-7-23-15-14(24-9)17(31)27-19(21)26-15/h1-2,5,7,12,22H,3-4,6H2,(H,25,30)(H,28,29)(H,32,33)(H3,21,23,26,27,31)/p-2/t12-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=86.6145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 565.284 g/mol | logS: -3.53776 | SlogP: -1.9723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0500648 | Sterimol/B1: 2.37394 | Sterimol/B2: 2.70047 | Sterimol/B3: 6.12319 | |||
| Sterimol/B4: 6.52487 | Sterimol/L: 21.066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.759 | Positive charged surface: 365.516 | Negative charged surface: 375.243 | Volume: 403.625 | |||
| Hydrophobic surface: 296.626 | Hydrophilic surface: 444.133 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
