 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OCCCc1nc2n(n1)C(C(C(=O)Nc1cccnc1)=C(N2)C)c1ccccc1 |
| InChI: | InChI=1/C21H22N6O2/c1-14-18(20(29)24-16-9-5-11-22-13-16)19(15-7-3-2-4-8-15)27-21(23-14)25-17(26-27)10-6-12-28/h2-5,7-9,11,13,19,28H,6,10,12H2,1H3,(H,24,29)(H,23,25,26)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=94.0389 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.447 g/mol | logS: -3.38502 | SlogP: 2.62107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0851563 | Sterimol/B1: 2.47032 | Sterimol/B2: 3.6709 | Sterimol/B3: 4.86771 | |||
| Sterimol/B4: 9.06981 | Sterimol/L: 19.6956 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.5 | Positive charged surface: 456.046 | Negative charged surface: 206.455 | Volume: 370.25 | |||
| Hydrophobic surface: 503.27 | Hydrophilic surface: 159.23 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.