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PUBCHEM-ZINC03696909

 MMsINC code: MMs03046591
Type: Neutral
Formula: C18H16BrFN4
SMILES:   Brc1cc(cnc1)-c1nn(c2NCCCCc12)-c1ccccc1F
InChI:   InChI=1/C18H16BrFN4/c19-13-9-12(10-21-11-13)17-14-5-3-4-8-22-18(14)24(23-17)16-7-2-1-6-15(16)20/h1-2,6-7,9-11,22H,3-5,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.256 g/mol  logS: -4.75633  SlogP: 4.58407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547214  Sterimol/B1: 3.24087  Sterimol/B2: 3.72588  Sterimol/B3: 4.83694
  Sterimol/B4: 6.36945  Sterimol/L: 15.9925 
 
 Surface and Volume Properties
  Accessible surface: 570.05  Positive charged surface: 323.682  Negative charged surface: 246.368  Volume: 320.5
  Hydrophobic surface: 519.782  Hydrophilic surface: 50.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.