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| SMILES: | O=C(N\N=C/c1c2c([nH]c1C)cccc2)c1n[nH]c2c1CCCC2 |
| InChI: | InChI=1/C18H19N5O/c1-11-14(12-6-2-4-8-15(12)20-11)10-19-23-18(24)17-13-7-3-5-9-16(13)21-22-17/h2,4,6,8,10,20H,3,5,7,9H2,1H3,(H,21,22)(H,23,24)/b19-10- |
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Potential Energy Epot(MMFF94)=91.1668 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.384 g/mol | logS: -3.81921 | SlogP: 2.84206 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0966439 | Sterimol/B1: 2.24119 | Sterimol/B2: 2.27884 | Sterimol/B3: 5.14797 | |||
| Sterimol/B4: 8.17438 | Sterimol/L: 15.2367 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.013 | Positive charged surface: 396.741 | Negative charged surface: 174.686 | Volume: 311.375 | |||
| Hydrophobic surface: 418.682 | Hydrophilic surface: 155.331 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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