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| SMILES: | O1C(COC(ON=C(C)C)=O)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H17N6O6/c1-6(2)19-26-14(23)24-3-7-9(21)10(22)13(25-7)20-5-18-8-11(15)16-4-17-12(8)20/h4-5,7,9-10,13,21H,3H2,1-2H3,(H2,15,16,17)/q-1/t7-,9+,10+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.0462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.326 g/mol | logS: -2.18296 | SlogP: 0.1104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0751059 | Sterimol/B1: 2.95565 | Sterimol/B2: 3.00007 | Sterimol/B3: 5.03758 | |||
| Sterimol/B4: 6.72177 | Sterimol/L: 18.6253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.75 | Positive charged surface: 415.275 | Negative charged surface: 202.475 | Volume: 308.625 | |||
| Hydrophobic surface: 319.179 | Hydrophilic surface: 298.571 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
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