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| SMILES: | O1C(CO)C(O)C([O-])C1n1ncc2c1N=CNC2=O |
| InChI: | InChI=1/C10H11N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-16H,2H2,(H,11,12,18)/q-1/t5-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.8939 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 267.221 g/mol | logS: -0.36515 | SlogP: -1.5685 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0745412 | Sterimol/B1: 2.52326 | Sterimol/B2: 2.74835 | Sterimol/B3: 3.52483 | |||
| Sterimol/B4: 6.59124 | Sterimol/L: 12.3274 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 430.394 | Positive charged surface: 278.883 | Negative charged surface: 151.511 | Volume: 214.375 | |||
| Hydrophobic surface: 187.401 | Hydrophilic surface: 242.993 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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