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| SMILES: | Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])NC(=O)C |
| InChI: | InChI=1/C13H14ClN4O5/c1-5(20)16-8-2-6(14)9-12(17-8)18(4-15-9)13-11(22)10(21)7(3-19)23-13/h2,4,7,10-11,13,19,21H,3H2,1H3,(H,16,17,20)/q-1/t7-,10+,11+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.4445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.731 g/mol | logS: -2.56862 | SlogP: 0.1883 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.060255 | Sterimol/B1: 2.571 | Sterimol/B2: 3.11996 | Sterimol/B3: 4.41024 | |||
| Sterimol/B4: 8.91331 | Sterimol/L: 14.4706 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.547 | Positive charged surface: 307.041 | Negative charged surface: 226.505 | Volume: 278.625 | |||
| Hydrophobic surface: 330.753 | Hydrophilic surface: 202.794 | |||||
| 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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