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| SMILES: | P(OCC1OC(n2c3N=Cn4c(ncc4)-c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H14N5O7P/c18-8-6(3-23-25(20,21)22)24-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H2,20,21,22)/p-2/t6-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.6643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.23 g/mol | logS: -1.39899 | SlogP: -3.2421 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0599969 | Sterimol/B1: 3.45424 | Sterimol/B2: 4.25115 | Sterimol/B3: 4.25557 | |||
| Sterimol/B4: 4.94529 | Sterimol/L: 17.596 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.853 | Positive charged surface: 295.075 | Negative charged surface: 242.778 | Volume: 281.25 | |||
| Hydrophobic surface: 225.973 | Hydrophilic surface: 311.88 | |||||
| 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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