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| SMILES: | OC1C(NC(N)=N)C(O)C(O)C(O)C1NC(N)=N |
| InChI: | InChI=1/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2-,3-,4+,5-,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=10.0704 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 262.27 g/mol | logS: 0.4297 | SlogP: -4.85306 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.232969 | Sterimol/B1: 3.00884 | Sterimol/B2: 3.11394 | Sterimol/B3: 4.57242 | |||
| Sterimol/B4: 5.37336 | Sterimol/L: 12.7245 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 435.544 | Positive charged surface: 329.1 | Negative charged surface: 106.443 | Volume: 223.625 | |||
| Hydrophobic surface: 67.6267 | Hydrophilic surface: 367.9173 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 10 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules
