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| SMILES: | Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C11H12ClN4O4/c12-4-1-6(13)15-10-7(4)14-3-16(10)11-9(19)8(18)5(2-17)20-11/h1,3,5,8-9,11,17-18H,2H2,(H2,13,15)/q-1/t5-,8+,9+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.694 g/mol | logS: -2.08005 | SlogP: -0.1879 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0803646 | Sterimol/B1: 3.29785 | Sterimol/B2: 4.11135 | Sterimol/B3: 4.43151 | |||
| Sterimol/B4: 4.69197 | Sterimol/L: 13.418 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.201 | Positive charged surface: 279.81 | Negative charged surface: 192.391 | Volume: 239.625 | |||
| Hydrophobic surface: 253.152 | Hydrophilic surface: 219.049 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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