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| SMILES: | O=C(NC1C=2C(NC(=CC=2)C)C2=NC(C=CC2=C1)C)CN |
| InChI: | InChI=1/C16H20N4O/c1-9-3-5-11-7-13(20-14(21)8-17)12-6-4-10(2)19-16(12)15(11)18-9/h3-7,9,13,16,19H,8,17H2,1-2H3,(H,20,21)/t9-,13+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.5335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 284.363 g/mol | logS: -2.53663 | SlogP: 0.5712 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0934955 | Sterimol/B1: 2.08213 | Sterimol/B2: 3.75695 | Sterimol/B3: 5.21859 | |||
| Sterimol/B4: 8.16082 | Sterimol/L: 14.0748 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.358 | Positive charged surface: 373.961 | Negative charged surface: 161.397 | Volume: 283.75 | |||
| Hydrophobic surface: 357.856 | Hydrophilic surface: 177.502 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
