 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(=O)(N)N |
| InChI: | InChI=1/C10H15N7O5P/c11-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(22-10)1-21-23(12,13)20/h2-4,6-7,10,18H,1H2,(H2,11,14,15)(H4,12,13,20)/q-1/t4-,6+,7+,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-27.4465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.248 g/mol | logS: -1.17486 | SlogP: -2.4667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0836334 | Sterimol/B1: 2.19486 | Sterimol/B2: 4.54964 | Sterimol/B3: 4.97444 | |||
| Sterimol/B4: 5.20788 | Sterimol/L: 15.7394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.871 | Positive charged surface: 366.637 | Negative charged surface: 178.235 | Volume: 271.75 | |||
| Hydrophobic surface: 148.861 | Hydrophilic surface: 396.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | 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 | ||||
|
