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| SMILES: | O=C([O-])C(\N=C\1/NCCCCC/1)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H21N3O2/c21-17(22)15(20-16-8-2-1-5-9-18-16)10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,11,15,19H,1-2,5,8-10H2,(H,18,20)(H,21,22)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.1031 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.366 g/mol | logS: -2.86951 | SlogP: 1.39097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.225436 | Sterimol/B1: 2.64245 | Sterimol/B2: 3.9476 | Sterimol/B3: 5.73194 | |||
| Sterimol/B4: 7.41243 | Sterimol/L: 12.5617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.636 | Positive charged surface: 332.503 | Negative charged surface: 186.82 | Volume: 295.125 | |||
| Hydrophobic surface: 383.815 | Hydrophilic surface: 137.821 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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