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ENAMINE-ZINC06566459

 MMsINC code: MMs01675494
Type: Neutral
Formula: C12H10BrClN4O
SMILES:   Brc1cc(\C=N\Nc2nnc(Cl)cc2)c(OC)cc1
InChI:   InChI=1/C12H10BrClN4O/c1-19-10-3-2-9(13)6-8(10)7-15-17-12-5-4-11(14)16-18-12/h2-7H,1H3,(H,17,18)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.596 g/mol  logS: -4.23917  SlogP: 3.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433968  Sterimol/B1: 1.99101  Sterimol/B2: 2.37254  Sterimol/B3: 2.37657
  Sterimol/B4: 7.04073  Sterimol/L: 16.4637 
 
 Surface and Volume Properties
  Accessible surface: 527.518  Positive charged surface: 244.66  Negative charged surface: 282.857  Volume: 264.875
  Hydrophobic surface: 433.23  Hydrophilic surface: 94.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.