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| SMILES: | BrCC(=O)NCC(O)C1OC(n2c3ncnc(N)c3nc2)C([O-])C1O |
| InChI: | InChI=1/C13H16BrN6O5/c14-1-6(22)16-2-5(21)10-8(23)9(24)13(25-10)20-4-19-7-11(15)17-3-18-12(7)20/h3-5,8-10,13,21,23H,1-2H2,(H,16,22)(H2,15,17,18)/q-1/t5-,8+,9+,10+,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=65.0509 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.212 g/mol | logS: -2.3003 | SlogP: -1.5666 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.111309 | Sterimol/B1: 2.50524 | Sterimol/B2: 4.1146 | Sterimol/B3: 5.5224 | |||
| Sterimol/B4: 7.01203 | Sterimol/L: 16.5205 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.148 | Positive charged surface: 346.503 | Negative charged surface: 245.645 | Volume: 311.375 | |||
| Hydrophobic surface: 207.642 | Hydrophilic surface: 384.506 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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