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PUBCHEM-ZINC06191077

 MMsINC code: MMs03591305
Type: Neutral
Formula: C20H14Br2N3O+
SMILES:   Brc1cc(Br)cc(C2[n+]3c([nH]c4c3cccc4)-c3c(N2)cccc3)c1O
InChI:   InChI=1/C20H13Br2N3O/c21-11-9-13(18(26)14(22)10-11)20-23-15-6-2-1-5-12(15)19-24-16-7-3-4-8-17(16)25(19)20/h1-10,20H,(H2,23,24,26)/p+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=74.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.16 g/mol  logS: -7.77262  SlogP: 5.4209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169299  Sterimol/B1: 2.90262  Sterimol/B2: 3.76036  Sterimol/B3: 4.5031
  Sterimol/B4: 9.04984  Sterimol/L: 13.6578 
 
 Surface and Volume Properties
  Accessible surface: 585.263  Positive charged surface: 263.203  Negative charged surface: 322.061  Volume: 355
  Hydrophobic surface: 499.63  Hydrophilic surface: 85.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.