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| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)C1CC1)CCNC(=O)NC(C)C |
| InChI: | InChI=1/C17H22N4O3/c1-10(2)19-17(24)18-8-7-15-20-13-9-11(16(22)23)3-6-14(13)21(15)12-4-5-12/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,22,23)(H2,18,19,24)/p-1 |
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Potential Energy Epot(MMFF94)=11.4743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.38 g/mol | logS: -3.01588 | SlogP: 1.08027 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0508586 | Sterimol/B1: 2.9294 | Sterimol/B2: 3.98473 | Sterimol/B3: 4.40136 | |||
| Sterimol/B4: 5.6313 | Sterimol/L: 18.6296 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.129 | Positive charged surface: 385.585 | Negative charged surface: 212.545 | Volume: 318.125 | |||
| Hydrophobic surface: 368.038 | Hydrophilic surface: 230.091 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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