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PUBCHEM-ZINC02782640

 MMsINC code: MMs02924944
Type: Neutral
Formula: C13H13F2N3
SMILES:   FC(F)C1n2nccc2NC(C1)c1ccccc1
InChI:   InChI=1/C13H13F2N3/c14-13(15)11-8-10(9-4-2-1-3-5-9)17-12-6-7-16-18(11)12/h1-7,10-11,13,17H,8H2/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.264 g/mol  logS: -2.46927  SlogP: 3.8571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311318  Sterimol/B1: 2.83297  Sterimol/B2: 3.31695  Sterimol/B3: 5.09815
  Sterimol/B4: 5.66982  Sterimol/L: 11.4205 
 
 Surface and Volume Properties
  Accessible surface: 431.531  Positive charged surface: 252.009  Negative charged surface: 179.522  Volume: 223
  Hydrophobic surface: 325.298  Hydrophilic surface: 106.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.