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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)=26.8523 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: 0.13537 | Sterimol/B1: 3.19504 | Sterimol/B2: 3.99892 | Sterimol/B3: 4.82957 | |||
| Sterimol/B4: 7.08405 | Sterimol/L: 12.3945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 470.133 | Positive charged surface: 231.842 | Negative charged surface: 238.292 | Volume: 250.25 | |||
| Hydrophobic surface: 196.453 | Hydrophilic surface: 273.68 | |||||
| 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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