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ENAMINE-ZINC03360723

 MMsINC code: MMs01395725
Type: Neutral
Formula: C12H8BrIN2O
SMILES:   Ic1cc(NC(=O)c2cc(Br)cnc2)ccc1
InChI:   InChI=1/C12H8BrIN2O/c13-9-4-8(6-15-7-9)12(17)16-11-3-1-2-10(14)5-11/h1-7H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0113 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: 0.0179082  Sterimol/B1: 2.12102  Sterimol/B2: 2.55198  Sterimol/B3: 3.62085
  Sterimol/B4: 5.98748  Sterimol/L: 15.6834 
 
 Surface and Volume Properties
  Accessible surface: 495.129  Positive charged surface: 192.838  Negative charged surface: 302.291  Volume: 253.5
  Hydrophobic surface: 441.481  Hydrophilic surface: 53.648
 
 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.