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| SMILES: | O=C1NC(Cc2[nH+]c[nH]c2)C(=O)NC1Cc1nc[nH]c1 |
| InChI: | InChI=1/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/p+1/t9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.4011 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 275.292 g/mol | logS: -1.23315 | SlogP: -1.67976 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108786 | Sterimol/B1: 2.36158 | Sterimol/B2: 2.71768 | Sterimol/B3: 5.29281 | |||
| Sterimol/B4: 6.35928 | Sterimol/L: 15.5798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.882 | Positive charged surface: 386.294 | Negative charged surface: 107.588 | Volume: 248.875 | |||
| Hydrophobic surface: 202.168 | Hydrophilic surface: 291.714 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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: 1 | ||||
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