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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NOC)c2nc1 |
| InChI: | InChI=1/C11H14N5O5/c1-20-15-9-6-10(13-3-12-9)16(4-14-6)11-8(19)7(18)5(2-17)21-11/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,15)/q-1/t5-,7-,8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.6207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.263 g/mol | logS: -1.18277 | SlogP: -1.0552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0561441 | Sterimol/B1: 2.74708 | Sterimol/B2: 3.63377 | Sterimol/B3: 3.99379 | |||
| Sterimol/B4: 5.46126 | Sterimol/L: 15.3529 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.21 | Positive charged surface: 347.852 | Negative charged surface: 145.357 | Volume: 249.375 | |||
| Hydrophobic surface: 247.643 | Hydrophilic surface: 245.567 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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