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CHEMDIV-ZINC01513078

 MMsINC code: MMs00867136
Type: Neutral
Formula: C12H8BrIN2O
SMILES:   Ic1ccc(NC(=O)c2cc(Br)cnc2)cc1
InChI:   InChI=1/C12H8BrIN2O/c13-9-5-8(6-15-7-9)12(17)16-11-3-1-10(14)2-4-11/h1-7H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.017 g/mol  logS: -4.17864  SlogP: 3.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161903  Sterimol/B1: 2.097  Sterimol/B2: 3.14729  Sterimol/B3: 3.17819
  Sterimol/B4: 4.69169  Sterimol/L: 16.6252 
 
 Surface and Volume Properties
  Accessible surface: 498.233  Positive charged surface: 195.708  Negative charged surface: 302.524  Volume: 251.375
  Hydrophobic surface: 445.03  Hydrophilic surface: 53.203
 
 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.