 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OC1C(O)C(OC1n1c2N=C(NC(=O)c2nc1)N)CO)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5+,6-,9+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-13.8775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.207 g/mol | logS: -0.59628 | SlogP: -4.9375 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153136 | Sterimol/B1: 2.1416 | Sterimol/B2: 2.45309 | Sterimol/B3: 4.59142 | |||
| Sterimol/B4: 7.60698 | Sterimol/L: 13.0634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.008 | Positive charged surface: 280.483 | Negative charged surface: 229.526 | Volume: 262.75 | |||
| Hydrophobic surface: 135.341 | Hydrophilic surface: 374.667 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
