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CHEMBRIDGE-ZINC01030941

 MMsINC code: MMs00652447
Type: Neutral
Formula: C16H14BrN3O2
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)Nc2ncccc2)cc1
InChI:   InChI=1/C16H14BrN3O2/c17-12-4-6-13(7-5-12)20-10-11(9-15(20)21)16(22)19-14-3-1-2-8-18-14/h1-8,11H,9-10H2,(H,18,19,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.211 g/mol  logS: -3.40816  SlogP: 2.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290817  Sterimol/B1: 2.64741  Sterimol/B2: 3.54361  Sterimol/B3: 4.0255
  Sterimol/B4: 4.49204  Sterimol/L: 18.6559 
 
 Surface and Volume Properties
  Accessible surface: 558.143  Positive charged surface: 296.053  Negative charged surface: 262.091  Volume: 295.75
  Hydrophobic surface: 470.841  Hydrophilic surface: 87.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.