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| SMILES: | O=C1N=C(Nc2ncc(nc12)C(O)C(O)C)NCCC[NH3+] |
| InChI: | InChI=1/C12H18N6O3/c1-6(19)9(20)7-5-15-10-8(16-7)11(21)18-12(17-10)14-4-2-3-13/h5-6,9,19-20H,2-4,13H2,1H3,(H2,14,15,17,18,21)/p+1/t6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.0199 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.323 g/mol | logS: 0.10208 | SlogP: -1.8704 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.01313 | Sterimol/B1: 2.58323 | Sterimol/B2: 3.00938 | Sterimol/B3: 3.15126 | |||
| Sterimol/B4: 5.47084 | Sterimol/L: 18.5603 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.034 | Positive charged surface: 425.358 | Negative charged surface: 115.677 | Volume: 269.75 | |||
| Hydrophobic surface: 229.766 | Hydrophilic surface: 311.268 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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