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| SMILES: | P(OCC1CC(n2c3ncnc(N)c3nc2)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H16N5O5P/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(8(17)2-7)3-21-22(18,19)20/h4-8,17H,1-3H2,(H2,12,13,14)(H2,18,19,20)/p-2/t6-,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=-11.5165 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.237 g/mol | logS: -1.55234 | SlogP: -2.4089 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0991828 | Sterimol/B1: 2.48252 | Sterimol/B2: 3.63116 | Sterimol/B3: 4.34907 | |||
| Sterimol/B4: 5.59226 | Sterimol/L: 15.9325 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.278 | Positive charged surface: 308.522 | Negative charged surface: 183.756 | Volume: 259.5 | |||
| Hydrophobic surface: 201.856 | Hydrophilic surface: 290.422 | |||||
| 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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