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PUBCHEM-ZINC05523477

 MMsINC code: MMs03296770
Type: Neutral
Formula: C12H17FN4
SMILES:   Fc1ccc(cc1)/C(=N/N=C(N)N)/CCCC
InChI:   InChI=1/C12H17FN4/c1-2-3-4-11(16-17-12(14)15)9-5-7-10(13)8-6-9/h5-8H,2-4H2,1H3,(H4,14,15,17)/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.294 g/mol  logS: -3.75157  SlogP: 1.9934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107404  Sterimol/B1: 2.26785  Sterimol/B2: 4.21182  Sterimol/B3: 4.88217
  Sterimol/B4: 7.02723  Sterimol/L: 13.2182 
 
 Surface and Volume Properties
  Accessible surface: 485.042  Positive charged surface: 327.554  Negative charged surface: 157.488  Volume: 234.875
  Hydrophobic surface: 319.2  Hydrophilic surface: 165.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.