 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(COP(OP(OP(=O)([O-])[O-])(=O)[O-])(= O)[O-])C(O)C1[O-] |
| InChI: | InChI=1/C10H14ClN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/q-1/p-4/t3-,5-,6-,9-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=32.7365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.587 g/mol | logS: -2.01905 | SlogP: -6.1805 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0768835 | Sterimol/B1: 3.17892 | Sterimol/B2: 4.67644 | Sterimol/B3: 5.77035 | |||
| Sterimol/B4: 6.63465 | Sterimol/L: 19.3583 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.792 | Positive charged surface: 238.056 | Negative charged surface: 458.736 | Volume: 348.5 | |||
| Hydrophobic surface: 189.287 | Hydrophilic surface: 507.505 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
