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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(OCC2OC(N3C=C(F)C(=O)NC3=O)CC2O)(= O)[O-])C(O)C1O |
| InChI: | InChI=1/C19H22FN6O11PS/c20-7-2-25(19(31)24-16(7)30)11-1-8(27)9(36-11)3-34-38(32,33)35-4-10-13(28)14(29)18(37-10)26-6-23-12-15(26)21-5-22-17(12)39/h2,5-6,8-11,13-14,18,27-29H,1,3-4H2,(H,32,33)(H,21,22,39)(H,24,30,31)/p-1/t8-,9-,10+,11+,13-,14-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.1602 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 591.446 g/mol | logS: -3.34949 | SlogP: -2.894 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0574536 | Sterimol/B1: 3.99669 | Sterimol/B2: 4.65353 | Sterimol/B3: 4.87065 | |||
| Sterimol/B4: 7.83403 | Sterimol/L: 22.3696 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.486 | Positive charged surface: 436.753 | Negative charged surface: 353.732 | Volume: 443.875 | |||
| Hydrophobic surface: 330.377 | Hydrophilic surface: 460.109 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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