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| SMILES: | O1C(CO)C(O)C([O-])C1n1cnc(-c2[nH]ccn2)c1N |
| InChI: | InChI=1/C11H14N5O4/c12-9-6(10-13-1-2-14-10)15-4-16(9)11-8(19)7(18)5(3-17)20-11/h1-2,4-5,7-8,11,17-18H,3,12H2,(H,13,14)/q-1/t5-,7+,8+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.0027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -0.81004 | SlogP: -0.9994 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.080726 | Sterimol/B1: 2.62896 | Sterimol/B2: 3.72987 | Sterimol/B3: 3.77561 | |||
| Sterimol/B4: 5.10037 | Sterimol/L: 14.2566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 469.977 | Positive charged surface: 324.892 | Negative charged surface: 145.084 | Volume: 239 | |||
| Hydrophobic surface: 234.195 | Hydrophilic surface: 235.782 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| 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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