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NCID-ZINC01663452

 MMsINC code: MMs02299856
Type: Neutral
Formula: C19H12Br2N3+
SMILES:   BrC=1c2c(C=3N(C=1)C[n+]1cc(Br)c4c(cccc4)c1N=3)cccc2
InChI:   InChI=1/C19H12Br2N3/c20-16-9-23-11-24-10-17(21)13-6-2-4-8-15(13)19(24)22-18(23)14-7-3-1-5-12(14)16/h1-10H,11H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.134 g/mol  logS: -6.64305  SlogP: 5.2145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00349534  Sterimol/B1: 2.36217  Sterimol/B2: 2.36893  Sterimol/B3: 3.25284
  Sterimol/B4: 6.70701  Sterimol/L: 14.797 
 
 Surface and Volume Properties
  Accessible surface: 565.882  Positive charged surface: 234.796  Negative charged surface: 320.015  Volume: 331.625
  Hydrophobic surface: 525.57  Hydrophilic surface: 40.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.