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NCID-ZINC05124564

 MMsINC code: MMs02443697
Type: Neutral
Formula: C11H16FN2+
SMILES:   Fc1ccc(cc1)/C(=N\[N+](C)(C)C)/C
InChI:   InChI=1/C11H16FN2/c1-9(13-14(2,3)4)10-5-7-11(12)8-6-10/h5-8H,1-4H3/q+1/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.261 g/mol  logS: -1.96633  SlogP: 2.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912492  Sterimol/B1: 2.11421  Sterimol/B2: 3.2964  Sterimol/B3: 3.5926
  Sterimol/B4: 5.83064  Sterimol/L: 12.485 
 
 Surface and Volume Properties
  Accessible surface: 405.216  Positive charged surface: 284.779  Negative charged surface: 120.437  Volume: 201
  Hydrophobic surface: 351.07  Hydrophilic surface: 54.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.