 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | IC1N(C2OC(COP(=O)([O-])[O-])C(O)C2)C(=O)N=C(N)C1 |
| InChI: | InChI=1/C9H15IN3O7P/c10-6-2-7(11)12-9(15)13(6)8-1-4(14)5(20-8)3-19-21(16,17)18/h4-6,8,14H,1-3H2,(H2,11,12,15)(H2,16,17,18)/p-2/t4-,5-,6-,8-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-20.4157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.095 g/mol | logS: -1.70569 | SlogP: -2.3987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0972649 | Sterimol/B1: 2.32175 | Sterimol/B2: 3.36905 | Sterimol/B3: 4.81105 | |||
| Sterimol/B4: 7.13324 | Sterimol/L: 14.9155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.465 | Positive charged surface: 230.846 | Negative charged surface: 277.619 | Volume: 268.875 | |||
| Hydrophobic surface: 221.156 | Hydrophilic surface: 287.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
