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PUBCHEM-ZINC02783536

 MMsINC code: MMs02925196
Type: Neutral
Formula: C13H12F3N3
SMILES:   Fc1ccc(cc1)C1Nc2n(ncc2)C(C1)C(F)F
InChI:   InChI=1/C13H12F3N3/c14-9-3-1-8(2-4-9)10-7-11(13(15)16)19-12(18-10)5-6-17-19/h1-6,10-11,13,18H,7H2/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.254 g/mol  logS: -2.76425  SlogP: 3.9962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311457  Sterimol/B1: 3.32007  Sterimol/B2: 4.1509  Sterimol/B3: 4.6641
  Sterimol/B4: 4.79619  Sterimol/L: 11.3909 
 
 Surface and Volume Properties
  Accessible surface: 433.503  Positive charged surface: 242.23  Negative charged surface: 191.273  Volume: 226
  Hydrophobic surface: 325.506  Hydrophilic surface: 107.997
 
 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.