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PUBCHEM-ZINC02782729

 MMsINC code: MMs02924979
Type: Neutral
Formula: C14H12F2N4
SMILES:   FC(F)C1n2ncc(c2NC(C1)c1ccccc1)C#N
InChI:   InChI=1/C14H12F2N4/c15-13(16)12-6-11(9-4-2-1-3-5-9)19-14-10(7-17)8-18-20(12)14/h1-5,8,11-13,19H,6H2/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.274 g/mol  logS: -2.8202  SlogP: 3.72878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104851  Sterimol/B1: 3.20562  Sterimol/B2: 3.38456  Sterimol/B3: 5.56486
  Sterimol/B4: 5.67905  Sterimol/L: 13.5465 
 
 Surface and Volume Properties
  Accessible surface: 473.684  Positive charged surface: 246.149  Negative charged surface: 227.536  Volume: 242.125
  Hydrophobic surface: 298.485  Hydrophilic surface: 175.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.