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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCc3ccccc3)c2nc1 |
| InChI: | InChI=1/C18H20N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-25H,6-8H2,(H,19,20,21)/q-1/t12-,14+,15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.1181 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.389 g/mol | logS: -2.93915 | SlogP: 0.62607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0490467 | Sterimol/B1: 3.50416 | Sterimol/B2: 3.91397 | Sterimol/B3: 4.03195 | |||
| Sterimol/B4: 4.90395 | Sterimol/L: 19.8636 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.394 | Positive charged surface: 428.879 | Negative charged surface: 203.515 | Volume: 338.5 | |||
| Hydrophobic surface: 406.932 | Hydrophilic surface: 225.462 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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