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CHEMBRIDGE-ZINC01141573

 MMsINC code: MMs00670097
Type: Neutral
Formula: C16H15BrN4O
SMILES:   Brc1ccc(NC(=O)Nc2cc3nc(n(c3cc2)C)C)cc1
InChI:   InChI=1/C16H15BrN4O/c1-10-18-14-9-13(7-8-15(14)21(10)2)20-16(22)19-12-5-3-11(17)4-6-12/h3-9H,1-2H3,(H2,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2902 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: 0.0271005  Sterimol/B1: 2.36004  Sterimol/B2: 3.46023  Sterimol/B3: 3.72521
  Sterimol/B4: 4.96125  Sterimol/L: 18.633 
 
 Surface and Volume Properties
  Accessible surface: 572.893  Positive charged surface: 311.342  Negative charged surface: 261.55  Volume: 300
  Hydrophobic surface: 487.65  Hydrophilic surface: 85.243
 
 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.