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| SMILES: | O=C(NC(Cc1[nH+]c[nH]c1)C(=O)[O-])C([NH3+])Cc1nc[nH]c1 |
| InChI: | InChI=1/C12H16N6O3/c13-9(1-7-3-14-5-16-7)11(19)18-10(12(20)21)2-8-4-15-6-17-8/h3-6,9-10H,1-2,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p+1/t9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=16.5166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.307 g/mol | logS: -0.835 | SlogP: -3.81776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145537 | Sterimol/B1: 2.47126 | Sterimol/B2: 5.25562 | Sterimol/B3: 5.29306 | |||
| Sterimol/B4: 5.62554 | Sterimol/L: 13.3373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.603 | Positive charged surface: 409.182 | Negative charged surface: 108.422 | Volume: 264.125 | |||
| Hydrophobic surface: 213.846 | Hydrophilic surface: 303.757 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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