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| SMILES: | O=C1NC(=Nc2c1nc(cc2)C(=O)Nc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O )[O-])N |
| InChI: | InChI=1/C20H18N6O7/c21-20-25-11-5-6-12(23-15(11)18(31)26-20)17(30)22-10-3-1-9(2-4-10)16(29)24-13(19(32)33)7-8-14(27)28/h1-6,13H,7-8H2,(H,22,30)(H,24,29)(H,27,28)(H,32,33)(H3,21,25,26,31)/p-2/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.6928 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.383 g/mol | logS: -3.89875 | SlogP: -2.5981 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0277988 | Sterimol/B1: 2.59801 | Sterimol/B2: 3.48936 | Sterimol/B3: 5.93312 | |||
| Sterimol/B4: 6.6843 | Sterimol/L: 20.65 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.528 | Positive charged surface: 372.211 | Negative charged surface: 339.317 | Volume: 378.375 | |||
| Hydrophobic surface: 269.623 | Hydrophilic surface: 441.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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