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| SMILES: | IC1=CN(C2OC(COP(=O)([O-])[O-])C(O)C2)C(=O)NC1=O |
| InChI: | InChI=1/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-2/t5-,6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=-3.88693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.063 g/mol | logS: -2.0804 | SlogP: -2.8255 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0927792 | Sterimol/B1: 3.67256 | Sterimol/B2: 3.93568 | Sterimol/B3: 5.10044 | |||
| Sterimol/B4: 5.67677 | Sterimol/L: 14.3079 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.297 | Positive charged surface: 186.541 | Negative charged surface: 321.756 | Volume: 259.125 | |||
| Hydrophobic surface: 220.587 | Hydrophilic surface: 287.71 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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