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| SMILES: | Brc1nc2c(n1C1OC(CO)C(O)C1[O-])N=C(NC2=O)N |
| InChI: | InChI=1/C10H11BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-18H,1H2,(H3,12,14,15,20)/q-1/t2-,4+,5-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=37.134 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.132 g/mol | logS: -2.42931 | SlogP: -1.5196 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0806369 | Sterimol/B1: 2.41858 | Sterimol/B2: 2.68166 | Sterimol/B3: 4.568 | |||
| Sterimol/B4: 8.54772 | Sterimol/L: 12.4444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.003 | Positive charged surface: 251.062 | Negative charged surface: 225.941 | Volume: 255 | |||
| Hydrophobic surface: 197.132 | Hydrophilic surface: 279.871 | |||||
| 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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