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| SMILES: | O1C(Cn2c3ncnc(N)c3nc2)C(NC(=O)C([NH3+])Cc2ccccc2)C(O)C1O |
| InChI: | InChI=1/C19H23N7O4/c20-11(6-10-4-2-1-3-5-10)18(28)25-13-12(30-19(29)15(13)27)7-26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27,29H,6-7,20H2,(H,25,28)(H2,21,22,23)/p+1/t11-,12-,13+,15+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.7001 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.446 g/mol | logS: -2.83413 | SlogP: -1.90903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176127 | Sterimol/B1: 3.21774 | Sterimol/B2: 3.29554 | Sterimol/B3: 5.50345 | |||
| Sterimol/B4: 8.36403 | Sterimol/L: 16.4297 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.164 | Positive charged surface: 489.638 | Negative charged surface: 185.527 | Volume: 374.375 | |||
| Hydrophobic surface: 348.378 | Hydrophilic surface: 326.786 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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