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| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2NC(=O)c1ccccc1)C#N |
| InChI: | InChI=1/C19H17N5O5/c20-6-11-7-24(19-15(27)14(26)12(8-25)29-19)17-13(11)16(21-9-22-17)23-18(28)10-4-2-1-3-5-10/h1-5,7,9,12,14-15,19,25-27H,8H2,(H,21,22,23,28)/t12-,14+,15+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.375 g/mol | logS: -3.90548 | SlogP: 0.262284 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0335441 | Sterimol/B1: 3.75863 | Sterimol/B2: 3.82422 | Sterimol/B3: 3.86958 | |||
| Sterimol/B4: 6.87462 | Sterimol/L: 18.807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.603 | Positive charged surface: 407.464 | Negative charged surface: 218.732 | Volume: 347 | |||
| Hydrophobic surface: 334.981 | Hydrophilic surface: 297.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | 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.