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PUBCHEM-ZINC06320939

 MMsINC code: MMs03672453
Type: Neutral
Formula: C14H8BrClFN3O
SMILES:   Brc1cc2c([nH]c(O)c2N=Nc2cc(Cl)c(F)cc2)cc1
InChI:   InChI=1/C14H8BrClFN3O/c15-7-1-4-12-9(5-7)13(14(21)18-12)20-19-8-2-3-11(17)10(16)6-8/h1-6,18,21H/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.593 g/mol  logS: -5.63655  SlogP: 5.8439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00165796  Sterimol/B1: 2.12763  Sterimol/B2: 2.3064  Sterimol/B3: 3.57505
  Sterimol/B4: 7.06734  Sterimol/L: 15.2737 
 
 Surface and Volume Properties
  Accessible surface: 529.62  Positive charged surface: 189.851  Negative charged surface: 334.13  Volume: 273
  Hydrophobic surface: 463.044  Hydrophilic surface: 66.576
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.