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| SMILES: | P1(OC2C(OC(n3c4N=C(NC(=O)c4nc3)N)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=1.72088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.2 g/mol | logS: -1.22132 | SlogP: -3.2599 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0809723 | Sterimol/B1: 2.28666 | Sterimol/B2: 3.7528 | Sterimol/B3: 3.98493 | |||
| Sterimol/B4: 6.49894 | Sterimol/L: 15.2351 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.823 | Positive charged surface: 291.569 | Negative charged surface: 201.254 | Volume: 249.5 | |||
| Hydrophobic surface: 150.707 | Hydrophilic surface: 342.116 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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