 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(n2c3ncnc(NCC=C(C)C)c3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C15H21N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/q-1/p-2/t9-,11+,12-,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=61.7054 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.319 g/mol | logS: -2.19743 | SlogP: -1.8676 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0537047 | Sterimol/B1: 3.08424 | Sterimol/B2: 3.97035 | Sterimol/B3: 5.4094 | |||
| Sterimol/B4: 6.71395 | Sterimol/L: 20.2063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.641 | Positive charged surface: 378.797 | Negative charged surface: 281.844 | Volume: 340.5 | |||
| Hydrophobic surface: 336.204 | Hydrophilic surface: 324.437 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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 | ||||
|
