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| SMILES: | O=C1N(CCCC(NC(=O)C)c2nnn[n-]2)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C15H16N6O3/c1-9(22)16-12(13-17-19-20-18-13)7-4-8-21-14(23)10-5-2-3-6-11(10)15(21)24/h2-3,5-6,12H,4,7-8H2,1H3,(H2,16,17,18,19,20,22)/p-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=21.9264 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.324 g/mol | logS: -2.09289 | SlogP: 0.1779 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.075758 | Sterimol/B1: 2.15121 | Sterimol/B2: 3.10208 | Sterimol/B3: 4.41387 | |||
| Sterimol/B4: 7.82116 | Sterimol/L: 16.6411 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.737 | Positive charged surface: 275.966 | Negative charged surface: 292.771 | Volume: 292.75 | |||
| Hydrophobic surface: 331.847 | Hydrophilic surface: 236.89 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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