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| SMILES: | P(OC1OC(n2c3ncnc(NCc4ccc(F)cc4)c3nc2)C([O-])C1O)(=O)([O-])[O -] |
| InChI: | InChI=1/C16H16FN5O7P/c17-9-3-1-8(2-4-9)5-18-13-10-14(20-6-19-13)22(7-21-10)15-11(23)12(24)16(28-15)29-30(25,26)27/h1-4,6-7,11-12,15-16,24H,5H2,(H,18,19,20)(H2,25,26,27)/q-1/p-2/t11-,12+,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=64.9527 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.288 g/mol | logS: -2.98401 | SlogP: -1.2706 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0457383 | Sterimol/B1: 2.72535 | Sterimol/B2: 4.71632 | Sterimol/B3: 4.74173 | |||
| Sterimol/B4: 6.32851 | Sterimol/L: 19.531 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.209 | Positive charged surface: 317.854 | Negative charged surface: 329.355 | Volume: 340.5 | |||
| Hydrophobic surface: 335.984 | Hydrophilic surface: 311.225 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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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