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| SMILES: | P(OCC1OC(n2nnc3c2N=C(NC3=O)N)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H13N6O7P/c10-9-11-7-6(8(17)12-9)13-14-15(7)5-1-3(16)4(22-5)2-21-23(18,19)20/h3-5,16H,1-2H2,(H2,18,19,20)(H3,10,11,12,17)/p-2/t3-,4+,5-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.196 g/mol | logS: -0.35267 | SlogP: -4.5133 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127663 | Sterimol/B1: 3.0425 | Sterimol/B2: 4.13867 | Sterimol/B3: 4.54764 | |||
| Sterimol/B4: 6.77671 | Sterimol/L: 15.2376 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 528.43 | Positive charged surface: 258.672 | Negative charged surface: 269.758 | Volume: 250.5 | |||
| Hydrophobic surface: 120.125 | Hydrophilic surface: 408.305 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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