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| SMILES: | O=C([O-])c1c2c(ncnc2NCCCc2[nH]c3c(n2)cccc3)ccc1 |
| InChI: | InChI=1/C19H17N5O2/c25-19(26)12-5-3-8-15-17(12)18(22-11-21-15)20-10-4-9-16-23-13-6-1-2-7-14(13)24-16/h1-3,5-8,11H,4,9-10H2,(H,23,24)(H,25,26)(H,20,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=31.8767 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.37 g/mol | logS: -4.75465 | SlogP: 1.91427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.018942 | Sterimol/B1: 2.75878 | Sterimol/B2: 3.58974 | Sterimol/B3: 4.02367 | |||
| Sterimol/B4: 6.6648 | Sterimol/L: 19.0457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.883 | Positive charged surface: 372.348 | Negative charged surface: 226.569 | Volume: 319.5 | |||
| Hydrophobic surface: 418.433 | Hydrophilic surface: 185.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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