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PUBCHEM-ZINC02783537

 MMsINC code: MMs02925197
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9875 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: 0.305375  Sterimol/B1: 3.36802  Sterimol/B2: 3.7432  Sterimol/B3: 4.70925
  Sterimol/B4: 4.89854  Sterimol/L: 11.361 
 
 Surface and Volume Properties
  Accessible surface: 431.691  Positive charged surface: 246.504  Negative charged surface: 185.187  Volume: 225.625
  Hydrophobic surface: 328.46  Hydrophilic surface: 103.231
 
 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.