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CHEMBRIDGE-ZINC01143847

 MMsINC code: MMs00670774
Type: Neutral
Formula: C16H15BrN4O
SMILES:   Brc1cc(NC(=O)Nc2cc3nc(n(c3cc2)C)C)ccc1
InChI:   InChI=1/C16H15BrN4O/c1-10-18-14-9-13(6-7-15(14)21(10)2)20-16(22)19-12-5-3-4-11(17)8-12/h3-9H,1-2H3,(H2,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.227 g/mol  logS: -4.64844  SlogP: 4.64742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293437  Sterimol/B1: 3.30359  Sterimol/B2: 3.4573  Sterimol/B3: 3.812
  Sterimol/B4: 5.91167  Sterimol/L: 17.3832 
 
 Surface and Volume Properties
  Accessible surface: 574.341  Positive charged surface: 312.429  Negative charged surface: 261.912  Volume: 300.25
  Hydrophobic surface: 488.662  Hydrophilic surface: 85.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.