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ENAMINE-ZINC03529991

 MMsINC code: MMs01493188
Type: Neutral
Formula: C15H12F2N2O
SMILES:   Fc1cc(F)ccc1C1ON=C(N1)c1ccccc1C
InChI:   InChI=1/C15H12F2N2O/c1-9-4-2-3-5-11(9)14-18-15(20-19-14)12-7-6-10(16)8-13(12)17/h2-8,15H,1H3,(H,18,19)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.27 g/mol  logS: -4.61991  SlogP: 3.34892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727197  Sterimol/B1: 2.02175  Sterimol/B2: 2.4744  Sterimol/B3: 4.39608
  Sterimol/B4: 6.52875  Sterimol/L: 14.4039 
 
 Surface and Volume Properties
  Accessible surface: 469.052  Positive charged surface: 234.199  Negative charged surface: 234.853  Volume: 243.5
  Hydrophobic surface: 420.372  Hydrophilic surface: 48.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.