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| SMILES: | P(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=-2.49752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.208 g/mol | logS: -1.00059 | SlogP: -3.9083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0570673 | Sterimol/B1: 2.31806 | Sterimol/B2: 3.49596 | Sterimol/B3: 4.25312 | |||
| Sterimol/B4: 6.44751 | Sterimol/L: 15.5788 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.693 | Positive charged surface: 276.38 | Negative charged surface: 230.313 | Volume: 257.25 | |||
| Hydrophobic surface: 155.275 | Hydrophilic surface: 351.418 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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