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PUBCHEM-ZINC04678106

 MMsINC code: MMs03153596
Type: Neutral
Formula: C17H12BrN3O
SMILES:   Brc1cc(\C=C(\C#N)/c2[nH]c3cc(ccc3n2)C)c(O)cc1
InChI:   InChI=1/C17H12BrN3O/c1-10-2-4-14-15(6-10)21-17(20-14)12(9-19)7-11-8-13(18)3-5-16(11)22/h2-8,22H,1H3,(H,20,21)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.207 g/mol  logS: -5.473  SlogP: 4.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144012  Sterimol/B1: 2.73806  Sterimol/B2: 3.46153  Sterimol/B3: 4.54957
  Sterimol/B4: 4.90423  Sterimol/L: 17.0939 
 
 Surface and Volume Properties
  Accessible surface: 559.857  Positive charged surface: 266.006  Negative charged surface: 293.851  Volume: 294.125
  Hydrophobic surface: 430.048  Hydrophilic surface: 129.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.