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ENAMINE-ZINC04872004

 MMsINC code: MMs01561381
Type: Neutral
Formula: C13H12Br2N4O
SMILES:   Brc1cc(Br)cc(\C=N\Nc2nc(cc(n2)C)C)c1O
InChI:   InChI=1/C13H12Br2N4O/c1-7-3-8(2)18-13(17-7)19-16-6-9-4-10(14)5-11(15)12(9)20/h3-6,20H,1-2H3,(H,17,18,19)/b16-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.074 g/mol  logS: -4.95712  SlogP: 3.77004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00783489  Sterimol/B1: 2.44488  Sterimol/B2: 2.50718  Sterimol/B3: 2.69573
  Sterimol/B4: 6.77103  Sterimol/L: 16.8667 
 
 Surface and Volume Properties
  Accessible surface: 568.008  Positive charged surface: 274.4  Negative charged surface: 293.608  Volume: 292
  Hydrophobic surface: 473.189  Hydrophilic surface: 94.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.