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| SMILES: | O=C1N(C=Nc2c1cccc2)CC(=O)NC1CCCCC1C |
| InChI: | InChI=1/C17H21N3O2/c1-12-6-2-4-8-14(12)19-16(21)10-20-11-18-15-9-5-3-7-13(15)17(20)22/h3,5,7,9,11-12,14H,2,4,6,8,10H2,1H3,(H,19,21)/t12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=40.2953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.374 g/mol | logS: -3.82722 | SlogP: 2.4971 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0561267 | Sterimol/B1: 2.06837 | Sterimol/B2: 3.52565 | Sterimol/B3: 3.58729 | |||
| Sterimol/B4: 6.80615 | Sterimol/L: 16.2686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.501 | Positive charged surface: 370.698 | Negative charged surface: 175.803 | Volume: 293 | |||
| Hydrophobic surface: 431.163 | Hydrophilic surface: 115.338 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.