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| SMILES: | O1C(CO)C([NH+](CC)CC)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H21N6O3/c1-3-19(4-2)10-8(5-21)23-14(11(10)22)20-7-18-9-12(15)16-6-17-13(9)20/h6-8,10-11,14,21H,3-5H2,1-2H3,(H2,15,16,17)/q-1/p+1/t8-,10-,11+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.2503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.369 g/mol | logS: -1.76466 | SlogP: -1.5139 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121346 | Sterimol/B1: 2.29478 | Sterimol/B2: 3.09147 | Sterimol/B3: 5.92055 | |||
| Sterimol/B4: 7.72563 | Sterimol/L: 15.3629 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.014 | Positive charged surface: 400.113 | Negative charged surface: 146.901 | Volume: 301.875 | |||
| Hydrophobic surface: 262.671 | Hydrophilic surface: 284.343 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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