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PUBCHEM-ZINC03698458

 MMsINC code: MMs03047558
Type: Ionized
Formula: C11H13F2N2+
SMILES:   Fc1cc(F)cc2c1[nH]cc2CCC[NH3+]
InChI:   InChI=1/C11H12F2N2/c12-8-4-9-7(2-1-3-14)6-15-11(9)10(13)5-8/h4-6,15H,1-3,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.56984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.235 g/mol  logS: -2.16851  SlogP: 1.62057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700999  Sterimol/B1: 2.76421  Sterimol/B2: 3.33675  Sterimol/B3: 3.42861
  Sterimol/B4: 6.03465  Sterimol/L: 12.7125 
 
 Surface and Volume Properties
  Accessible surface: 421.996  Positive charged surface: 278.911  Negative charged surface: 138.076  Volume: 197.625
  Hydrophobic surface: 295.87  Hydrophilic surface: 126.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03047557
PUBCHEM-ZINC03698458