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| SMILES: | O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)c1ccccc1)CO |
| InChI: | InChI=1/C17H17N5O4/c18-14-11-15(20-7-19-14)22(8-21-11)16-13-12(10(6-23)24-16)25-17(26-13)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16-17,23H,6H2,(H2,18,19,20)/t10-,12-,13+,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=107.559 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.354 g/mol | logS: -3.45051 | SlogP: 0.972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118298 | Sterimol/B1: 3.12371 | Sterimol/B2: 3.55016 | Sterimol/B3: 3.80276 | |||
| Sterimol/B4: 9.49067 | Sterimol/L: 15.1864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.538 | Positive charged surface: 401.775 | Negative charged surface: 180.763 | Volume: 311.5 | |||
| Hydrophobic surface: 341.34 | Hydrophilic surface: 241.198 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.