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| SMILES: | Clc1ncnc2n(cnc12)C1OC(COP(=O)([O-])[O-])C(O)C1O |
| InChI: | InChI=1/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p-2/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=18.604 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.638 g/mol | logS: -1.90671 | SlogP: -3.0305 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0486068 | Sterimol/B1: 2.55623 | Sterimol/B2: 3.15291 | Sterimol/B3: 3.16922 | |||
| Sterimol/B4: 6.07344 | Sterimol/L: 16.2996 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.874 | Positive charged surface: 244.625 | Negative charged surface: 250.248 | Volume: 258.5 | |||
| Hydrophobic surface: 244.329 | Hydrophilic surface: 250.545 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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