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| SMILES: | O=C(NC1C=2C(NC(=CC=2)C)C2=NC(C=CC2=C1)C)C[NH3+] |
| InChI: | InChI=1/C16H20N4O/c1-9-3-5-11-7-13(20-14(21)8-17)12-6-4-10(2)19-16(12)15(11)18-9/h3-7,9,13,16,19H,8,17H2,1-2H3,(H,20,21)/p+1/t9-,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=45.5683 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 285.371 g/mol | logS: -2.51224 | SlogP: -0.1456 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0678672 | Sterimol/B1: 2.32697 | Sterimol/B2: 4.36909 | Sterimol/B3: 4.6923 | |||
| Sterimol/B4: 7.55876 | Sterimol/L: 14.9888 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.191 | Positive charged surface: 398.275 | Negative charged surface: 148.916 | Volume: 288 | |||
| Hydrophobic surface: 359.206 | Hydrophilic surface: 187.985 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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