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| SMILES: | Brc1c2c(n(c1)C1OC(CO)C(O)C1[O-])C(=O)NN=C2N |
| InChI: | InChI=1/C11H12BrN4O5/c12-3-1-16(6-5(3)9(13)14-15-10(6)20)11-8(19)7(18)4(2-17)21-11/h1,4,7-8,11,17-18H,2H2,(H2,13,14)(H,15,20)/q-1/t4-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.0971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.144 g/mol | logS: -1.35531 | SlogP: -1.2405 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111967 | Sterimol/B1: 3.87309 | Sterimol/B2: 4.00018 | Sterimol/B3: 4.28733 | |||
| Sterimol/B4: 5.93714 | Sterimol/L: 13.8652 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.856 | Positive charged surface: 245.893 | Negative charged surface: 243.963 | Volume: 257.5 | |||
| Hydrophobic surface: 206.014 | Hydrophilic surface: 283.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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