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PUBCHEM-ZINC00116501

 MMsINC code: MMs02633641
Type: Neutral
Formula: C15H12BrN3O2
SMILES:   Brc1cc(\C=N\N2C(=O)C(C#N)=C(C=C2C)C)c(O)cc1
InChI:   InChI=1/C15H12BrN3O2/c1-9-5-10(2)19(15(21)13(9)7-17)18-8-11-6-12(16)3-4-14(11)20/h3-6,8,20H,1-2H3/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.184 g/mol  logS: -4.34345  SlogP: 3.07468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074632  Sterimol/B1: 3.8508  Sterimol/B2: 3.96608  Sterimol/B3: 4.95745
  Sterimol/B4: 5.10016  Sterimol/L: 15.4052 
 
 Surface and Volume Properties
  Accessible surface: 540.25  Positive charged surface: 253.65  Negative charged surface: 286.6  Volume: 283.75
  Hydrophobic surface: 399.744  Hydrophilic surface: 140.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.