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| SMILES: | BrCCn1c2c([n+](c1)C1OC(CO)C(O)C1[O-])NC(=NC2=O)N |
| InChI: | InChI=1/C12H16BrN5O5/c13-1-2-17-4-18(9-6(17)10(22)16-12(14)15-9)11-8(21)7(20)5(3-19)23-11/h4-5,7-8,11,19-20H,1-3H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=-8.45645 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.194 g/mol | logS: -1.70033 | SlogP: -1.5375 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0787475 | Sterimol/B1: 3.15973 | Sterimol/B2: 3.39264 | Sterimol/B3: 4.55996 | |||
| Sterimol/B4: 7.61605 | Sterimol/L: 13.7564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.188 | Positive charged surface: 327.046 | Negative charged surface: 216.142 | Volume: 293 | |||
| Hydrophobic surface: 177.948 | Hydrophilic surface: 365.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 3 | |||
| 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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