 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)C=C1)(OC)(=O)[O-] |
| InChI: | InChI=1/C10H14N3O6P/c1-17-20(15,16)18-6-7-2-3-9(19-7)13-5-4-8(11)12-10(13)14/h2-5,7,9H,6H2,1H3,(H,15,16)(H2,11,12,14)/p-1/t7-,9+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-23.3274 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.203 g/mol | logS: -1.18759 | SlogP: -1.3648 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0745389 | Sterimol/B1: 2.44195 | Sterimol/B2: 2.66763 | Sterimol/B3: 4.4848 | |||
| Sterimol/B4: 4.79634 | Sterimol/L: 16.7393 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.611 | Positive charged surface: 310.215 | Negative charged surface: 196.395 | Volume: 248 | |||
| Hydrophobic surface: 253.449 | Hydrophilic surface: 253.162 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
