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CHEMBLOCK-ZINC04543928

 MMsINC code: MMs00556012
Type: Neutral
Formula: C14H19FN4O2
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCNCC2)cc1N1CCCC1
InChI:   InChI=1/C14H19FN4O2/c15-11-9-14(19(20)21)13(18-7-3-16-4-8-18)10-12(11)17-5-1-2-6-17/h9-10,16H,1-8H2

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Potential Energy
Epot(MMFF94)=198.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.33 g/mol  logS: -2.79307  SlogP: 1.7437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158418  Sterimol/B1: 3.56161  Sterimol/B2: 3.59972  Sterimol/B3: 4.61599
  Sterimol/B4: 5.67416  Sterimol/L: 12.1672 
 
 Surface and Volume Properties
  Accessible surface: 501.292  Positive charged surface: 358.536  Negative charged surface: 142.757  Volume: 268.625
  Hydrophobic surface: 374.887  Hydrophilic surface: 126.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00556013
CHEMBLOCK-ZINC04543928