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| SMILES: | O=C/1Nc2c(cccc2)\C\1=N/NC(=O)CC(=O)N\N=C\1/c2c(NC/1=O)cccc2 |
| InChI: | InChI=1/C19H14N6O4/c26-14(22-24-16-10-5-1-3-7-12(10)20-18(16)28)9-15(27)23-25-17-11-6-2-4-8-13(11)21-19(17)29/h1-8H,9H2,(H,22,26)(H,23,27)(H,20,24,28)(H,21,25,29) |
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Potential Energy Epot(MMFF94)=164.929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.359 g/mol | logS: -5.13134 | SlogP: 0.3217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00213818 | Sterimol/B1: 2.097 | Sterimol/B2: 2.87922 | Sterimol/B3: 3.77784 | |||
| Sterimol/B4: 6.29033 | Sterimol/L: 21.4791 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.59 | Positive charged surface: 357.199 | Negative charged surface: 295.391 | Volume: 334.5 | |||
| Hydrophobic surface: 366.069 | Hydrophilic surface: 286.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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