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ENAMINE-ZINC06785605

 MMsINC code: MMs01696305
Type: Neutral
Formula: C10H9Br2NO
SMILES:   Brc1cc(Br)cc(\C=N\C2CC2)c1O
InChI:   InChI=1/C10H9Br2NO/c11-7-3-6(5-13-8-1-2-8)10(14)9(12)4-7/h3-5,8,14H,1-2H2/b13-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.996 g/mol  logS: -3.85697  SlogP: 3.4985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389577  Sterimol/B1: 2.63796  Sterimol/B2: 2.96402  Sterimol/B3: 3.10648
  Sterimol/B4: 6.74047  Sterimol/L: 13.1154 
 
 Surface and Volume Properties
  Accessible surface: 452.421  Positive charged surface: 194.454  Negative charged surface: 257.968  Volume: 224.5
  Hydrophobic surface: 367.272  Hydrophilic surface: 85.149
 
 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.