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KEYORGANICS-ZINC01381996

 MMsINC code: MMs02093972
Type: Neutral
Formula: C14H14FN4+
SMILES:   Fc1ccc(Nc2[nH+]ccc(N(C)C)c2C#N)cc1
InChI:   InChI=1/C14H13FN4/c1-19(2)13-7-8-17-14(12(13)9-16)18-11-5-3-10(15)4-6-11/h3-8H,1-2H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.292 g/mol  logS: -2.60725  SlogP: 2.32108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665301  Sterimol/B1: 2.60098  Sterimol/B2: 3.92081  Sterimol/B3: 4.2653
  Sterimol/B4: 5.52454  Sterimol/L: 15.0726 
 
 Surface and Volume Properties
  Accessible surface: 490.826  Positive charged surface: 333.364  Negative charged surface: 157.462  Volume: 251
  Hydrophobic surface: 385.673  Hydrophilic surface: 105.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02093973
KEYORGANICS-ZINC01381996