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| SMILES: | O1C(n2c3ncnc(N)c3nc2)(CO)C([O-])C(O)C1C |
| InChI: | InChI=1/C11H14N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,17-18H,2H2,1H3,(H2,12,13,14)/q-1/t5-,7+,8+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=65.5989 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -1.53664 | SlogP: -1.0562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131042 | Sterimol/B1: 2.73865 | Sterimol/B2: 3.65913 | Sterimol/B3: 4.46205 | |||
| Sterimol/B4: 5.44536 | Sterimol/L: 13.7342 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 461.416 | Positive charged surface: 335.019 | Negative charged surface: 126.398 | Volume: 238.75 | |||
| Hydrophobic surface: 187.765 | Hydrophilic surface: 273.651 | |||||
| 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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