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CHEMBRIDGE-ZINC00234145

 MMsINC code: MMs00597158
Type: Neutral
Formula: C14H10BrFN2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2ccccc2F)c(O)cc1
InChI:   InChI=1/C14H10BrFN2O2/c15-10-5-6-13(19)11(7-10)14(20)18-17-8-9-3-1-2-4-12(9)16/h1-8,19H,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.148 g/mol  logS: -4.56157  SlogP: 3.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00120262  Sterimol/B1: 2.19211  Sterimol/B2: 2.2284  Sterimol/B3: 4.59564
  Sterimol/B4: 5.2072  Sterimol/L: 16.4479 
 
 Surface and Volume Properties
  Accessible surface: 523.016  Positive charged surface: 242.322  Negative charged surface: 280.694  Volume: 263.75
  Hydrophobic surface: 412.889  Hydrophilic surface: 110.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.