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| SMILES: | O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)CC(=O)NC(CCC(=O)[O-])C(=O)[O -])N |
| InChI: | InChI=1/C20H21N7O6/c21-20-26-17-16(18(31)27-20)24-12(9-23-17)8-22-11-3-1-10(2-4-11)7-14(28)25-13(19(32)33)5-6-15(29)30/h1-4,9,13,22H,5-8H2,(H,25,28)(H,29,30)(H,32,33)(H3,21,23,26,27,31)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.5542 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.415 g/mol | logS: -2.60771 | SlogP: -2.64803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0364996 | Sterimol/B1: 2.33719 | Sterimol/B2: 4.58818 | Sterimol/B3: 5.24299 | |||
| Sterimol/B4: 6.04698 | Sterimol/L: 24.0229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.936 | Positive charged surface: 426.383 | Negative charged surface: 309.553 | Volume: 393.5 | |||
| Hydrophobic surface: 292.185 | Hydrophilic surface: 443.751 | |||||
| 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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