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| SMILES: | Ic1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C11H12IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-18H,2H2,(H2,13,14,15)/q-1/t5-,7+,8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.1277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.145 g/mol | logS: -2.36848 | SlogP: -0.2367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117259 | Sterimol/B1: 3.88506 | Sterimol/B2: 3.8942 | Sterimol/B3: 4.70894 | |||
| Sterimol/B4: 6.03358 | Sterimol/L: 13.4465 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.433 | Positive charged surface: 270.106 | Negative charged surface: 211.158 | Volume: 258.375 | |||
| Hydrophobic surface: 239.777 | Hydrophilic surface: 246.656 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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