 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC([NH+]2C=3NC(=O)NC(=O)C=3N=C2)C([O-])C1O)(=O)([O-])[ O-] |
| InChI: | InChI=1/C10H12N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15H,1H2,(H2,19,20,21)(H2,12,13,17,18)/q-1/p-1/t3-,5+,6-,9-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-33.2935 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.191 g/mol | logS: -0.58217 | SlogP: -6.4183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141279 | Sterimol/B1: 2.16636 | Sterimol/B2: 5.44586 | Sterimol/B3: 5.71527 | |||
| Sterimol/B4: 5.77155 | Sterimol/L: 13.65 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.181 | Positive charged surface: 236.215 | Negative charged surface: 271.967 | Volume: 256 | |||
| Hydrophobic surface: 88.6511 | Hydrophilic surface: 419.5299 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 1 | |||
| 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 | ||||
|
