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ENAMINE-ZINC06999355

 MMsINC code: MMs01717708
Type: Neutral
Formula: C13H9BrFN3
SMILES:   Brc1cc(F)c(cc1)Cn1nnc2c1cccc2
InChI:   InChI=1/C13H9BrFN3/c14-10-6-5-9(11(15)7-10)8-18-13-4-2-1-3-12(13)16-17-18/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.138 g/mol  logS: -4.20394  SlogP: 3.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12186  Sterimol/B1: 3.30958  Sterimol/B2: 3.46927  Sterimol/B3: 4.21905
  Sterimol/B4: 5.11669  Sterimol/L: 13.5849 
 
 Surface and Volume Properties
  Accessible surface: 457.055  Positive charged surface: 183.278  Negative charged surface: 273.777  Volume: 239.625
  Hydrophobic surface: 387.17  Hydrophilic surface: 69.885
 
 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.