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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1NC=NC2=O)C(OCC)=N |
| InChI: | InChI=1/C14H17N4O6/c1-2-23-11(15)6-3-18(12-8(6)13(22)17-5-16-12)14-10(21)9(20)7(4-19)24-14/h3,5,7,9-10,14-15,19-20H,2,4H2,1H3,(H,16,17,22)/q-1/b15-11+/t7-,9+,10+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.5296 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.312 g/mol | logS: -1.28203 | SlogP: -0.41083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455854 | Sterimol/B1: 2.52184 | Sterimol/B2: 3.80867 | Sterimol/B3: 4.503 | |||
| Sterimol/B4: 6.72989 | Sterimol/L: 15.7062 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.482 | Positive charged surface: 356.195 | Negative charged surface: 181.287 | Volume: 286.75 | |||
| Hydrophobic surface: 264.738 | Hydrophilic surface: 272.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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