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| SMILES: | OC(=O)c1cc2ncnc(NCCCc3[nH]c4c(n3)cccc4)c2cc1 |
| InChI: | InChI=1/C19H17N5O2/c25-19(26)12-7-8-13-16(10-12)21-11-22-18(13)20-9-3-6-17-23-14-4-1-2-5-15(14)24-17/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,23,24)(H,25,26)(H,20,21,22) |
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Potential Energy Epot(MMFF94)=47.4304 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.378 g/mol | logS: -4.4942 | SlogP: 3.24897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0201151 | Sterimol/B1: 2.81782 | Sterimol/B2: 3.90738 | Sterimol/B3: 3.93501 | |||
| Sterimol/B4: 6.88288 | Sterimol/L: 20.0778 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.564 | Positive charged surface: 405.571 | Negative charged surface: 215.064 | Volume: 324 | |||
| Hydrophobic surface: 403.216 | Hydrophilic surface: 223.348 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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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Ions/Tautomers related molecules
