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| SMILES: | O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O- ])N |
| InChI: | InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.3316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.388 g/mol | logS: -2.54624 | SlogP: -2.5769 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0394461 | Sterimol/B1: 2.45939 | Sterimol/B2: 4.84097 | Sterimol/B3: 5.27908 | |||
| Sterimol/B4: 6.13401 | Sterimol/L: 21.3561 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.746 | Positive charged surface: 392.825 | Negative charged surface: 311.921 | Volume: 371.625 | |||
| Hydrophobic surface: 250.096 | Hydrophilic surface: 454.65 | |||||
| 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: 1 | ||||
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