 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C2OC(OC2C1n1c2N=C(NC(=O)c2nc1)N)(C)C)COC(=O)N |
| InChI: | InChI=1/C14H18N6O6/c1-14(2)25-7-5(3-23-13(16)22)24-11(8(7)26-14)20-4-17-6-9(20)18-12(15)19-10(6)21/h4-5,7-8,11H,3H2,1-2H3,(H2,16,22)(H3,15,18,19,21)/t5-,7+,8-,11+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.4908 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.334 g/mol | logS: -2.77316 | SlogP: -0.819 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147082 | Sterimol/B1: 2.78162 | Sterimol/B2: 2.81518 | Sterimol/B3: 5.64911 | |||
| Sterimol/B4: 7.66192 | Sterimol/L: 15.8552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.234 | Positive charged surface: 390.673 | Negative charged surface: 187.561 | Volume: 302.25 | |||
| Hydrophobic surface: 194.534 | Hydrophilic surface: 383.7 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.