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| SMILES: | O=C([O-])c1ccc(NCC(=O)Nc2c(nc(nc2N)N)N)cc1 |
| InChI: | InChI=1/C13H15N7O3/c14-10-9(11(15)20-13(16)19-10)18-8(21)5-17-7-3-1-6(2-4-7)12(22)23/h1-4,17H,5H2,(H,18,21)(H,22,23)(H6,14,15,16,19,20)/p-1 |
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Potential Energy Epot(MMFF94)=31.4241 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.301 g/mol | logS: -2.69738 | SlogP: -1.3627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00295725 | Sterimol/B1: 2.097 | Sterimol/B2: 2.75414 | Sterimol/B3: 3.31279 | |||
| Sterimol/B4: 5.68293 | Sterimol/L: 19.1422 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.181 | Positive charged surface: 344.335 | Negative charged surface: 203.846 | Volume: 273.375 | |||
| Hydrophobic surface: 174.925 | Hydrophilic surface: 373.256 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | 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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