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PUBCHEM-ZINC02522187

 MMsINC code: MMs02893274
Type: Neutral
Formula: C17H14BrN3O2
SMILES:   Brc1ccc(cc1)C(=O)c1cnn(-c2ccccc2OC)c1N
InChI:   InChI=1/C17H14BrN3O2/c1-23-15-5-3-2-4-14(15)21-17(19)13(10-20-21)16(22)11-6-8-12(18)9-7-11/h2-10H,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.222 g/mol  logS: -4.78451  SlogP: 3.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028469  Sterimol/B1: 2.38606  Sterimol/B2: 2.40143  Sterimol/B3: 3.56472
  Sterimol/B4: 7.15386  Sterimol/L: 17.5422 
 
 Surface and Volume Properties
  Accessible surface: 568.151  Positive charged surface: 302.217  Negative charged surface: 265.934  Volume: 308
  Hydrophobic surface: 481.714  Hydrophilic surface: 86.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.