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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1CC(O)C |
| InChI: | InChI=1/C13H18N5O5/c1-5(20)2-7-17-8-11(14)15-4-16-12(8)18(7)13-10(22)9(21)6(3-19)23-13/h4-6,9-10,13,19-21H,2-3H2,1H3,(H2,14,15,16)/q-1/t5-,6+,9+,10+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.0706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.317 g/mol | logS: -1.02572 | SlogP: -1.52303 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150474 | Sterimol/B1: 2.38589 | Sterimol/B2: 3.45501 | Sterimol/B3: 4.73693 | |||
| Sterimol/B4: 9.34611 | Sterimol/L: 12.9179 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.578 | Positive charged surface: 381.019 | Negative charged surface: 143.558 | Volume: 280.375 | |||
| Hydrophobic surface: 221.017 | Hydrophilic surface: 303.561 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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