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| SMILES: | Brc1n(c2ncnc(N)c2c1C#N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H11BrN5O4/c13-9-4(1-14)6-10(15)16-3-17-11(6)18(9)12-8(21)7(20)5(2-19)22-12/h3,5,7-8,12,19-20H,2H2,(H2,15,16,17)/q-1/t5-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.7129 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.155 g/mol | logS: -3.12954 | SlogP: -0.207116 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113893 | Sterimol/B1: 2.45863 | Sterimol/B2: 3.21842 | Sterimol/B3: 4.525 | |||
| Sterimol/B4: 8.23254 | Sterimol/L: 12.8668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.839 | Positive charged surface: 266.662 | Negative charged surface: 227.502 | Volume: 271.875 | |||
| Hydrophobic surface: 219.937 | Hydrophilic surface: 279.902 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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