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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=25.6813 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: 0.11107 | Sterimol/B1: 3.20344 | Sterimol/B2: 4.48461 | Sterimol/B3: 4.49104 | |||
| Sterimol/B4: 4.92201 | Sterimol/L: 13.222 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.429 | Positive charged surface: 247.597 | Negative charged surface: 231.832 | Volume: 250.5 | |||
| Hydrophobic surface: 171.176 | Hydrophilic surface: 308.253 | |||||
| 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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