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| SMILES: | Oc1ccc2c(cccc2)c1\C=N\NC(=O)CCC1C(=NNC1=O)C |
| InChI: | InChI=1/C18H18N4O3/c1-11-13(18(25)22-20-11)7-9-17(24)21-19-10-15-14-5-3-2-4-12(14)6-8-16(15)23/h2-6,8,10,13,23H,7,9H2,1H3,(H,21,24)(H,22,25)/b19-10+/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.367 g/mol | logS: -3.99316 | SlogP: 1.8976 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0255819 | Sterimol/B1: 2.48793 | Sterimol/B2: 3.64511 | Sterimol/B3: 4.79898 | |||
| Sterimol/B4: 6.13664 | Sterimol/L: 18.7418 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.143 | Positive charged surface: 361.318 | Negative charged surface: 227.158 | Volume: 314.5 | |||
| Hydrophobic surface: 384.344 | Hydrophilic surface: 213.799 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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