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| SMILES: | Clc1nc(N)c2c(n1)n(cc2C(NO)=N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H14ClN6O5/c13-12-16-9(15)5-3(8(14)18-23)1-19(10(5)17-12)11-7(22)6(21)4(2-20)24-11/h1,4,6-7,11,20-21,23H,2H2,(H2,14,18)(H2,15,16,17)/q-1/t4-,6+,7-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.3746 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.734 g/mol | logS: -2.96926 | SlogP: -0.88373 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0945732 | Sterimol/B1: 2.95008 | Sterimol/B2: 3.76121 | Sterimol/B3: 3.96281 | |||
| Sterimol/B4: 8.89186 | Sterimol/L: 13.1098 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.438 | Positive charged surface: 273.74 | Negative charged surface: 255.287 | Volume: 283.25 | |||
| Hydrophobic surface: 193.615 | Hydrophilic surface: 339.823 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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