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MAYBRIDGE-ZINC00124717

 MMsINC code: MMs02136012
Type: Neutral
Formula: C9H7BrF3N3
SMILES:   Brc1c2n(nc1C)C(=CC(=N2)C(F)(F)F)C
InChI:   InChI=1/C9H7BrF3N3/c1-4-3-6(9(11,12)13)14-8-7(10)5(2)15-16(4)8/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.074 g/mol  logS: -3.69617  SlogP: 3.88312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354953  Sterimol/B1: 1.969  Sterimol/B2: 2.62985  Sterimol/B3: 2.64728
  Sterimol/B4: 8.04253  Sterimol/L: 11.4707 
 
 Surface and Volume Properties
  Accessible surface: 421.641  Positive charged surface: 142.644  Negative charged surface: 278.996  Volume: 200.625
  Hydrophobic surface: 288.771  Hydrophilic surface: 132.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.