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| SMILES: | BrCC(=O)NCC1OC(n2c3N=CNC(=O)c3nc2)C([O-])C1O |
| InChI: | InChI=1/C12H13BrN5O5/c13-1-6(19)14-2-5-8(20)9(21)12(23-5)18-4-17-7-10(18)15-3-16-11(7)22/h3-5,8-9,12,20H,1-2H2,(H,14,19)(H,15,16,22)/q-1/t5-,8+,9+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.0336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.17 g/mol | logS: -2.15489 | SlogP: -1.0497 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0836004 | Sterimol/B1: 2.26546 | Sterimol/B2: 4.93494 | Sterimol/B3: 4.93999 | |||
| Sterimol/B4: 5.16907 | Sterimol/L: 16.274 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.389 | Positive charged surface: 305.236 | Negative charged surface: 250.153 | Volume: 286.875 | |||
| Hydrophobic surface: 205.421 | Hydrophilic surface: 349.968 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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