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| SMILES: | P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/p-2/t6-,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-20.473 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.208 g/mol | logS: -0.59219 | SlogP: -1.989 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.185377 | Sterimol/B1: 2.08028 | Sterimol/B2: 4.16306 | Sterimol/B3: 5.0938 | |||
| Sterimol/B4: 7.52949 | Sterimol/L: 13.2422 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.08 | Positive charged surface: 222.561 | Negative charged surface: 294.519 | Volume: 262.75 | |||
| Hydrophobic surface: 184.124 | Hydrophilic surface: 332.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | ||||
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