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| SMILES: | O=C1N(N=Cn2c1ccc2)C(C(=O)NCC1N(CCC1)CC)C |
| InChI: | InChI=1/C16H23N5O2/c1-3-19-8-4-6-13(19)10-17-15(22)12(2)21-16(23)14-7-5-9-20(14)11-18-21/h5,7,9,11-13H,3-4,6,8,10H2,1-2H3,(H,17,22)/t12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.1698 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.393 g/mol | logS: -1.83155 | SlogP: 0.7243 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0680766 | Sterimol/B1: 2.35179 | Sterimol/B2: 2.95841 | Sterimol/B3: 4.89608 | |||
| Sterimol/B4: 6.67872 | Sterimol/L: 17.6334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.319 | Positive charged surface: 410.565 | Negative charged surface: 185.755 | Volume: 312 | |||
| Hydrophobic surface: 426.164 | Hydrophilic surface: 170.155 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
