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| SMILES: | OC1C(NC(=O)C)C=C(CC1O)C(=O)NC(CC#N)C(=O)N |
| InChI: | InChI=1/C13H18N4O5/c1-6(18)16-9-4-7(5-10(19)11(9)20)13(22)17-8(2-3-14)12(15)21/h4,8-11,19-20H,2,5H2,1H3,(H2,15,21)(H,16,18)(H,17,22)/t8-,9-,10+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.0486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.31 g/mol | logS: -0.62198 | SlogP: -2.57322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0986225 | Sterimol/B1: 2.52956 | Sterimol/B2: 4.43383 | Sterimol/B3: 4.85829 | |||
| Sterimol/B4: 8.00691 | Sterimol/L: 14.8359 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.208 | Positive charged surface: 348.946 | Negative charged surface: 206.262 | Volume: 274.625 | |||
| Hydrophobic surface: 207.134 | Hydrophilic surface: 348.074 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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.