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ENAMINE-ZINC05392419

 MMsINC code: MMs01609904
Type: Neutral
Formula: C17H13BrN2O
SMILES:   Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC
InChI:   InChI=1/C17H13BrN2O/c1-19-17(21)14-10-16(11-6-8-12(18)9-7-11)20-15-5-3-2-4-13(14)15/h2-10H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.208 g/mol  logS: -5.60512  SlogP: 4.0239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00483214  Sterimol/B1: 2.31644  Sterimol/B2: 2.42417  Sterimol/B3: 2.43272
  Sterimol/B4: 10.063  Sterimol/L: 15.1589 
 
 Surface and Volume Properties
  Accessible surface: 549.759  Positive charged surface: 269.816  Negative charged surface: 266.912  Volume: 287
  Hydrophobic surface: 486.049  Hydrophilic surface: 63.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.