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CHEMBLOCK-ZINC04137911

 MMsINC code: MMs00543422
Type: Neutral
Formula: C17H25FN4O2
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C)cc1N1CCCCCC1
InChI:   InChI=1/C17H25FN4O2/c1-19-8-10-21(11-9-19)16-13-15(14(18)12-17(16)22(23)24)20-6-4-2-3-5-7-20/h12-13H,2-11H2,1H3

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Potential Energy
Epot(MMFF94)=210.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.411 g/mol  logS: -3.32756  SlogP: 2.8661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116793  Sterimol/B1: 2.18632  Sterimol/B2: 3.76372  Sterimol/B3: 4.09181
  Sterimol/B4: 8.71886  Sterimol/L: 15.1739 
 
 Surface and Volume Properties
  Accessible surface: 560.688  Positive charged surface: 420.684  Negative charged surface: 140.004  Volume: 318.875
  Hydrophobic surface: 476.845  Hydrophilic surface: 83.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00543423
CHEMBLOCK-ZINC04137911