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| SMILES: | OC1C(NC(N)=N)C(O)C(O)C(O)C1NC(=[NH2+])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)/p+1/t1-,2-,3-,4+,5-,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=-82.4212 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.278 g/mol | logS: 0.45409 | SlogP: -6.67273 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.202804 | Sterimol/B1: 2.93041 | Sterimol/B2: 3.71165 | Sterimol/B3: 4.78286 | |||
| Sterimol/B4: 4.83545 | Sterimol/L: 12.2027 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 435.132 | Positive charged surface: 344.644 | Negative charged surface: 90.4878 | Volume: 220.875 | |||
| Hydrophobic surface: 89.7769 | Hydrophilic surface: 345.3551 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 6 | ||||||
| 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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