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| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C(OCC)=N |
| InChI: | InChI=1/C14H18N4O6/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/h3,5,7,9-10,14-15,19-21H,2,4H2,1H3,(H,16,17,22)/b15-11-/t7-,9+,10+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.4678 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.32 g/mol | logS: -1.21051 | SlogP: -1.03983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0900341 | Sterimol/B1: 3.86138 | Sterimol/B2: 3.98031 | Sterimol/B3: 5.66221 | |||
| Sterimol/B4: 7.20024 | Sterimol/L: 12.7004 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.741 | Positive charged surface: 420.531 | Negative charged surface: 145.21 | Volume: 290.75 | |||
| Hydrophobic surface: 253.095 | Hydrophilic surface: 312.646 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.