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CHEMBRIDGE-ZINC02281656

 MMsINC code: MMs00706031
Type: Neutral
Formula: C11H10BrClN2O
SMILES:   Brc1ccc2N\C(=C/N(C)C)\C(=O)c2c1Cl
InChI:   InChI=1/C11H10BrClN2O/c1-15(2)5-8-11(16)9-7(14-8)4-3-6(12)10(9)13/h3-5,14H,1-2H3/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.571 g/mol  logS: -3.69578  SlogP: 3.1137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0138293  Sterimol/B1: 2.36506  Sterimol/B2: 2.4013  Sterimol/B3: 2.696
  Sterimol/B4: 6.20458  Sterimol/L: 14.3533 
 
 Surface and Volume Properties
  Accessible surface: 449.595  Positive charged surface: 239.123  Negative charged surface: 210.472  Volume: 228.625
  Hydrophobic surface: 408.32  Hydrophilic surface: 41.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.