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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(N)CCCNC(N)=N |
| InChI: | InChI=1/C16H21N5O/c17-14(6-3-9-20-16(18)19)15(22)21-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14H,3,6,9,17H2,(H,21,22)(H4,18,19,20)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=31.7084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.378 g/mol | logS: -3.88029 | SlogP: 1.36887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.02819 | Sterimol/B1: 2.49053 | Sterimol/B2: 3.42984 | Sterimol/B3: 3.48506 | |||
| Sterimol/B4: 6.41821 | Sterimol/L: 19.092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.555 | Positive charged surface: 382.857 | Negative charged surface: 191.215 | Volume: 297 | |||
| Hydrophobic surface: 350.316 | Hydrophilic surface: 235.239 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | 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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Ions/Tautomers related molecules
