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| SMILES: | O1C(C(O)CO)C(O)C(O)C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C11H15N5O5/c12-9-5-10(14-2-13-9)16(3-15-5)11-7(20)6(19)8(21-11)4(18)1-17/h2-4,6-8,11,17-20H,1H2,(H2,12,13,14)/t4-,6+,7+,8+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=99.082 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.271 g/mol | logS: -0.76014 | SlogP: -2.5236 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0955592 | Sterimol/B1: 2.10666 | Sterimol/B2: 3.80588 | Sterimol/B3: 5.01411 | |||
| Sterimol/B4: 5.24211 | Sterimol/L: 14.6276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.976 | Positive charged surface: 387.793 | Negative charged surface: 103.183 | Volume: 248.375 | |||
| Hydrophobic surface: 174.308 | Hydrophilic surface: 316.668 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules
