 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1[NH2+]C(C([O-])C1O)c1c2NC=NC(=O)c2[nH]c1)(=O)([O-])[O- ] |
| InChI: | InChI=1/C11H14N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-16H,2H2,(H,13,14,18)(H2,19,20,21)/q-1/p-1/t5-,7-,9+,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-70.4519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.22 g/mol | logS: 0.05666 | SlogP: -4.374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0641222 | Sterimol/B1: 2.78805 | Sterimol/B2: 3.40916 | Sterimol/B3: 3.53138 | |||
| Sterimol/B4: 6.72475 | Sterimol/L: 12.9873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.38 | Positive charged surface: 253.943 | Negative charged surface: 219.437 | Volume: 254.5 | |||
| Hydrophobic surface: 152.69 | Hydrophilic surface: 320.69 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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 | ||||
|
