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| SMILES: | Brc1c/2c(n(c1)C1OC(CO)C(O)C1[O-])N=CN\C\2=N\O |
| InChI: | InChI=1/C11H12BrN4O5/c12-4-1-16(10-6(4)9(15-20)13-3-14-10)11-8(19)7(18)5(2-17)21-11/h1,3,5,7-8,11,17-18,20H,2H2,(H,13,14,15)/q-1/t5-,7-,8+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=49.4599 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.144 g/mol | logS: -1.27794 | SlogP: -0.2054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10779 | Sterimol/B1: 3.46536 | Sterimol/B2: 4.05739 | Sterimol/B3: 4.30454 | |||
| Sterimol/B4: 5.87651 | Sterimol/L: 14.7155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.634 | Positive charged surface: 273.123 | Negative charged surface: 233.511 | Volume: 259 | |||
| Hydrophobic surface: 234.101 | Hydrophilic surface: 272.533 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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