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CHEMBRIDGE-ZINC00182355

 MMsINC code: MMs00593592
Type: Neutral
Formula: C15H11BrFN3O
SMILES:   Brc1cc(F)c(-n2ncnc2-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C15H11BrFN3O/c1-21-12-5-2-10(3-6-12)15-18-9-19-20(15)14-7-4-11(16)8-13(14)17/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.175 g/mol  logS: -5.82266  SlogP: 3.8445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09055  Sterimol/B1: 2.94821  Sterimol/B2: 3.95137  Sterimol/B3: 5.5457
  Sterimol/B4: 7.17321  Sterimol/L: 12.103 
 
 Surface and Volume Properties
  Accessible surface: 514.289  Positive charged surface: 267.393  Negative charged surface: 246.896  Volume: 276
  Hydrophobic surface: 438.263  Hydrophilic surface: 76.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.