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| SMILES: | O1C(CO)C([NH2+]CCCC)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H21N6O3/c1-2-3-4-16-9-8(5-21)23-14(11(9)22)20-7-19-10-12(15)17-6-18-13(10)20/h6-9,11,14,16,21H,2-5H2,1H3,(H2,15,17,18)/q-1/p+1/t8-,9-,11+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.354 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.369 g/mol | logS: -2.02349 | SlogP: -1.0751 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0417899 | Sterimol/B1: 2.51428 | Sterimol/B2: 3.6143 | Sterimol/B3: 4.78914 | |||
| Sterimol/B4: 7.78694 | Sterimol/L: 17.9621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.642 | Positive charged surface: 434.392 | Negative charged surface: 142.25 | Volume: 301.375 | |||
| Hydrophobic surface: 298.567 | Hydrophilic surface: 278.075 | |||||
| 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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